XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:26:30 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_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.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/c84a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_12.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1297.62 COOR>REMARK E-NOE_restraints: 42.5448 COOR>REMARK E-CDIH_restraints: 5.60683 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.407551E-02 COOR>REMARK RMS-CDIH_restraints: 0.705311 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 1 27 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 16:23:13 created by user: COOR>ATOM 1 HA MET 1 1.957 -0.965 -1.715 1.00 0.00 COOR>ATOM 2 CB MET 1 1.519 1.082 -2.174 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:28 $ X-PLOR>!$RCSfile: waterrefine12.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 48.359000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.775000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.002000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.722000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 62.901000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.285000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1966(MAXA= 36000) NBOND= 1989(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2614(MAXA= 36000) NBOND= 2421(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1966(MAXA= 36000) NBOND= 1989(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2614(MAXA= 36000) NBOND= 2421(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1969(MAXA= 36000) NBOND= 1991(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 131(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2617(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1978(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 134(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2626(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1978(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 134(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2626(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2161(MAXA= 36000) NBOND= 2119(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 195(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2809(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 411(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2263(MAXA= 36000) NBOND= 2187(MAXB= 36000) NTHETA= 3709(MAXT= 36000) NGRP= 229(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2911(MAXA= 36000) NBOND= 2619(MAXB= 36000) NTHETA= 3925(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2335(MAXA= 36000) NBOND= 2235(MAXB= 36000) NTHETA= 3733(MAXT= 36000) NGRP= 253(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2983(MAXA= 36000) NBOND= 2667(MAXB= 36000) NTHETA= 3949(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2389(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 271(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3037(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2389(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 271(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3037(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2389(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 271(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3037(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2395(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3043(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3969(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2404(MAXA= 36000) NBOND= 2281(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 276(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3052(MAXA= 36000) NBOND= 2713(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2410(MAXA= 36000) NBOND= 2285(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3058(MAXA= 36000) NBOND= 2717(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2410(MAXA= 36000) NBOND= 2285(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3058(MAXA= 36000) NBOND= 2717(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2410(MAXA= 36000) NBOND= 2285(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3058(MAXA= 36000) NBOND= 2717(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2446(MAXA= 36000) NBOND= 2309(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 290(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 2849(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2749(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2752(MAXA= 36000) NBOND= 2513(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3400(MAXA= 36000) NBOND= 2945(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 608(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2890(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3538(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3175(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3823(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 4229(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3382(MAXA= 36000) NBOND= 2933(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4030(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3541(MAXA= 36000) NBOND= 3039(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4189(MAXA= 36000) NBOND= 3471(MAXB= 36000) NTHETA= 4351(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3101(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 686(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4282(MAXA= 36000) NBOND= 3533(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3537(MAXB= 36000) NTHETA= 4384(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3772(MAXA= 36000) NBOND= 3193(MAXB= 36000) NTHETA= 4212(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4420(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 4428(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3934(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4141(MAXA= 36000) NBOND= 3439(MAXB= 36000) NTHETA= 4335(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4789(MAXA= 36000) NBOND= 3871(MAXB= 36000) NTHETA= 4551(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4162(MAXA= 36000) NBOND= 3453(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4810(MAXA= 36000) NBOND= 3885(MAXB= 36000) NTHETA= 4558(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4162(MAXA= 36000) NBOND= 3453(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4810(MAXA= 36000) NBOND= 3885(MAXB= 36000) NTHETA= 4558(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3457(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4816(MAXA= 36000) NBOND= 3889(MAXB= 36000) NTHETA= 4560(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4369(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 4411(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5017(MAXA= 36000) NBOND= 4023(MAXB= 36000) NTHETA= 4627(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4555(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4473(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5203(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4689(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4505(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5299(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4721(MAXT= 36000) NGRP= 1241(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4834(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4566(MAXT= 36000) NGRP= 1086(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 4782(MAXT= 36000) NGRP= 1302(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 4582(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4365(MAXB= 36000) NTHETA= 4798(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5059(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4641(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5707(MAXA= 36000) NBOND= 4483(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1377(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5059(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4641(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5707(MAXA= 36000) NBOND= 4483(MAXB= 36000) NTHETA= 4857(MAXT= 36000) NGRP= 1377(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 4059(MAXB= 36000) NTHETA= 4645(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5719(MAXA= 36000) NBOND= 4491(MAXB= 36000) NTHETA= 4861(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5173(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4679(MAXT= 36000) NGRP= 1199(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5821(MAXA= 36000) NBOND= 4559(MAXB= 36000) NTHETA= 4895(MAXT= 36000) NGRP= 1415(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5353(MAXA= 36000) NBOND= 4247(MAXB= 36000) NTHETA= 4739(MAXT= 36000) NGRP= 1259(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6001(MAXA= 36000) NBOND= 4679(MAXB= 36000) NTHETA= 4955(MAXT= 36000) NGRP= 1475(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5401(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 4755(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6049(MAXA= 36000) NBOND= 4711(MAXB= 36000) NTHETA= 4971(MAXT= 36000) NGRP= 1491(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5401(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 4755(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6049(MAXA= 36000) NBOND= 4711(MAXB= 36000) NTHETA= 4971(MAXT= 36000) NGRP= 1491(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5401(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 4755(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6049(MAXA= 36000) NBOND= 4711(MAXB= 36000) NTHETA= 4971(MAXT= 36000) NGRP= 1491(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5473(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4779(MAXT= 36000) NGRP= 1299(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6121(MAXA= 36000) NBOND= 4759(MAXB= 36000) NTHETA= 4995(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4361(MAXB= 36000) NTHETA= 4796(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 4793(MAXB= 36000) NTHETA= 5012(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4361(MAXB= 36000) NTHETA= 4796(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 4793(MAXB= 36000) NTHETA= 5012(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4361(MAXB= 36000) NTHETA= 4796(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 4793(MAXB= 36000) NTHETA= 5012(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5524(MAXA= 36000) NBOND= 4361(MAXB= 36000) NTHETA= 4796(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6172(MAXA= 36000) NBOND= 4793(MAXB= 36000) NTHETA= 5012(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5635(MAXA= 36000) NBOND= 4435(MAXB= 36000) NTHETA= 4833(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6283(MAXA= 36000) NBOND= 4867(MAXB= 36000) NTHETA= 5049(MAXT= 36000) NGRP= 1569(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5803(MAXA= 36000) NBOND= 4547(MAXB= 36000) NTHETA= 4889(MAXT= 36000) NGRP= 1409(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6451(MAXA= 36000) NBOND= 4979(MAXB= 36000) NTHETA= 5105(MAXT= 36000) NGRP= 1625(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5812(MAXA= 36000) NBOND= 4553(MAXB= 36000) NTHETA= 4892(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6460(MAXA= 36000) NBOND= 4985(MAXB= 36000) NTHETA= 5108(MAXT= 36000) NGRP= 1628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5812(MAXA= 36000) NBOND= 4553(MAXB= 36000) NTHETA= 4892(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6460(MAXA= 36000) NBOND= 4985(MAXB= 36000) NTHETA= 5108(MAXT= 36000) NGRP= 1628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5812(MAXA= 36000) NBOND= 4553(MAXB= 36000) NTHETA= 4892(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6460(MAXA= 36000) NBOND= 4985(MAXB= 36000) NTHETA= 5108(MAXT= 36000) NGRP= 1628(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6466(MAXA= 36000) NBOND= 4989(MAXB= 36000) NTHETA= 5110(MAXT= 36000) NGRP= 1630(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6502(MAXA= 36000) NBOND= 5013(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5854 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/c84a/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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 3 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 6 atoms have been selected out of 5854 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 5854 SELRPN: 2 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN: 1 atoms have been selected out of 5854 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/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 5854 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5854 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5854 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5854 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5854 SELRPN: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11682 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 551614 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10961.853 grad(E)=14.267 E(BOND)=147.452 E(ANGL)=88.641 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1303.594 E(ELEC)=-13563.846 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11051.337 grad(E)=13.171 E(BOND)=151.604 E(ANGL)=94.861 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1295.433 E(ELEC)=-13655.541 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11200.694 grad(E)=12.596 E(BOND)=244.900 E(ANGL)=229.287 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1265.987 E(ELEC)=-14003.174 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11375.675 grad(E)=11.654 E(BOND)=374.996 E(ANGL)=148.761 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1242.550 E(ELEC)=-14204.288 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11453.622 grad(E)=11.920 E(BOND)=623.821 E(ANGL)=98.250 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1216.139 E(ELEC)=-14454.139 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11697.235 grad(E)=11.596 E(BOND)=667.884 E(ANGL)=100.733 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1213.395 E(ELEC)=-14741.554 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11855.126 grad(E)=13.077 E(BOND)=990.668 E(ANGL)=121.969 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1223.711 E(ELEC)=-15253.781 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12259.082 grad(E)=15.301 E(BOND)=841.790 E(ANGL)=190.358 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1256.318 E(ELEC)=-15609.854 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12259.141 grad(E)=15.211 E(BOND)=841.816 E(ANGL)=186.863 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1255.574 E(ELEC)=-15605.700 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12690.955 grad(E)=13.704 E(BOND)=815.973 E(ANGL)=177.628 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1286.945 E(ELEC)=-16033.807 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12691.432 grad(E)=13.554 E(BOND)=812.104 E(ANGL)=169.704 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1285.031 E(ELEC)=-16020.577 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12865.294 grad(E)=12.416 E(BOND)=543.435 E(ANGL)=145.964 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1269.319 E(ELEC)=-15886.317 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12876.303 grad(E)=11.675 E(BOND)=581.303 E(ANGL)=120.999 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1271.942 E(ELEC)=-15912.855 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12953.165 grad(E)=11.244 E(BOND)=487.023 E(ANGL)=102.070 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1267.675 E(ELEC)=-15872.238 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12976.372 grad(E)=11.608 E(BOND)=424.784 E(ANGL)=106.769 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1264.277 E(ELEC)=-15834.507 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13042.689 grad(E)=11.992 E(BOND)=352.160 E(ANGL)=203.445 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1245.040 E(ELEC)=-15905.641 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13048.511 grad(E)=11.521 E(BOND)=364.538 E(ANGL)=165.704 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1248.888 E(ELEC)=-15889.947 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13149.875 grad(E)=11.400 E(BOND)=319.224 E(ANGL)=164.403 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1241.317 E(ELEC)=-15937.126 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 551739 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13252.592 grad(E)=12.368 E(BOND)=326.833 E(ANGL)=175.149 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1233.934 E(ELEC)=-16050.814 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13442.550 grad(E)=13.217 E(BOND)=503.079 E(ANGL)=152.014 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1207.138 E(ELEC)=-16367.088 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-13443.473 grad(E)=13.013 E(BOND)=486.289 E(ANGL)=146.591 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1207.973 E(ELEC)=-16346.632 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-13607.782 grad(E)=11.532 E(BOND)=704.878 E(ANGL)=110.259 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1172.221 E(ELEC)=-16657.446 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13611.099 grad(E)=11.342 E(BOND)=666.074 E(ANGL)=103.899 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1175.880 E(ELEC)=-16619.258 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-13663.855 grad(E)=11.118 E(BOND)=619.475 E(ANGL)=106.310 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1170.875 E(ELEC)=-16622.822 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-13681.703 grad(E)=11.410 E(BOND)=596.792 E(ANGL)=119.424 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1166.225 E(ELEC)=-16626.449 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13757.401 grad(E)=11.633 E(BOND)=472.527 E(ANGL)=123.400 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1168.002 E(ELEC)=-16583.636 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13757.687 grad(E)=11.732 E(BOND)=466.126 E(ANGL)=126.488 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1168.248 E(ELEC)=-16580.857 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13867.165 grad(E)=11.394 E(BOND)=421.568 E(ANGL)=132.685 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1187.331 E(ELEC)=-16671.055 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13888.102 grad(E)=11.743 E(BOND)=424.627 E(ANGL)=154.410 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1207.795 E(ELEC)=-16737.239 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-13887.499 grad(E)=13.958 E(BOND)=420.096 E(ANGL)=199.816 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1225.619 E(ELEC)=-16795.337 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-13951.040 grad(E)=11.387 E(BOND)=412.426 E(ANGL)=124.254 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1215.194 E(ELEC)=-16765.220 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-14021.233 grad(E)=11.093 E(BOND)=439.274 E(ANGL)=113.657 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1224.281 E(ELEC)=-16860.752 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552047 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-14075.917 grad(E)=11.688 E(BOND)=563.673 E(ANGL)=128.681 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1252.139 E(ELEC)=-17082.716 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-14079.059 grad(E)=11.399 E(BOND)=533.819 E(ANGL)=120.013 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1246.222 E(ELEC)=-17041.419 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-14155.183 grad(E)=12.052 E(BOND)=708.856 E(ANGL)=147.893 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1296.204 E(ELEC)=-17370.443 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= -0.0003 ----------------------- | Etotal =-14162.633 grad(E)=11.572 E(BOND)=654.331 E(ANGL)=130.255 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1281.543 E(ELEC)=-17291.069 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14280.394 grad(E)=11.281 E(BOND)=576.878 E(ANGL)=105.945 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1318.941 E(ELEC)=-17344.465 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-14293.302 grad(E)=11.777 E(BOND)=558.316 E(ANGL)=115.237 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1340.796 E(ELEC)=-17369.957 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-14325.125 grad(E)=12.476 E(BOND)=568.142 E(ANGL)=192.458 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1431.290 E(ELEC)=-17579.322 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-14371.644 grad(E)=11.314 E(BOND)=539.785 E(ANGL)=130.193 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1389.104 E(ELEC)=-17493.032 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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 | ------------------------------------------------------------------------------- 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 5854 X-PLOR> vector do (refx=x) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 552368 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 =-14371.644 grad(E)=11.314 E(BOND)=539.785 E(ANGL)=130.193 | | E(DIHE)=994.677 E(IMPR)=19.477 E(VDW )=1389.104 E(ELEC)=-17493.032 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=42.545 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14382.830 grad(E)=11.058 E(BOND)=531.996 E(ANGL)=129.140 | | E(DIHE)=994.605 E(IMPR)=19.434 E(VDW )=1386.669 E(ELEC)=-17492.652 | | E(HARM)=0.001 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=42.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14471.940 grad(E)=8.832 E(BOND)=471.613 E(ANGL)=121.011 | | E(DIHE)=993.952 E(IMPR)=19.055 E(VDW )=1365.118 E(ELEC)=-17489.233 | | E(HARM)=0.052 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=41.642 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14620.768 grad(E)=5.487 E(BOND)=401.916 E(ANGL)=112.146 | | E(DIHE)=991.483 E(IMPR)=17.851 E(VDW )=1289.263 E(ELEC)=-17476.305 | | E(HARM)=1.018 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=38.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14721.125 grad(E)=4.300 E(BOND)=377.276 E(ANGL)=110.193 | | E(DIHE)=989.361 E(IMPR)=16.222 E(VDW )=1231.453 E(ELEC)=-17484.865 | | E(HARM)=1.643 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=34.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-14829.307 grad(E)=6.379 E(BOND)=413.817 E(ANGL)=124.566 | | E(DIHE)=984.115 E(IMPR)=14.596 E(VDW )=1104.627 E(ELEC)=-17506.228 | | E(HARM)=5.187 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=26.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-15032.056 grad(E)=5.901 E(BOND)=388.468 E(ANGL)=182.195 | | E(DIHE)=976.808 E(IMPR)=21.448 E(VDW )=962.140 E(ELEC)=-17603.698 | | E(HARM)=15.712 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=15.360 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15032.166 grad(E)=5.755 E(BOND)=386.168 E(ANGL)=179.936 | | E(DIHE)=976.963 E(IMPR)=21.245 E(VDW )=964.897 E(ELEC)=-17601.501 | | E(HARM)=15.386 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=15.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-15172.969 grad(E)=5.628 E(BOND)=359.051 E(ANGL)=214.952 | | E(DIHE)=970.222 E(IMPR)=29.017 E(VDW )=868.641 E(ELEC)=-17673.320 | | E(HARM)=31.037 E(CDIH)=16.743 E(NCS )=0.000 E(NOE )=10.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-15174.664 grad(E)=5.067 E(BOND)=351.348 E(ANGL)=208.874 | | E(DIHE)=970.842 E(IMPR)=28.053 E(VDW )=876.889 E(ELEC)=-17666.324 | | E(HARM)=29.172 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=11.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15291.006 grad(E)=4.310 E(BOND)=341.260 E(ANGL)=225.465 | | E(DIHE)=966.294 E(IMPR)=34.742 E(VDW )=832.164 E(ELEC)=-17753.786 | | E(HARM)=42.561 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=9.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15292.409 grad(E)=4.724 E(BOND)=349.436 E(ANGL)=229.328 | | E(DIHE)=965.772 E(IMPR)=35.681 E(VDW )=827.272 E(ELEC)=-17764.454 | | E(HARM)=44.473 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=9.829 | | 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= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-15379.629 grad(E)=4.996 E(BOND)=407.458 E(ANGL)=235.292 | | E(DIHE)=963.684 E(IMPR)=40.156 E(VDW )=802.638 E(ELEC)=-17901.958 | | E(HARM)=58.075 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=10.433 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15380.104 grad(E)=4.709 E(BOND)=398.792 E(ANGL)=233.864 | | E(DIHE)=963.817 E(IMPR)=39.806 E(VDW )=804.153 E(ELEC)=-17892.604 | | E(HARM)=57.032 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=10.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-15474.058 grad(E)=4.008 E(BOND)=423.912 E(ANGL)=208.265 | | E(DIHE)=961.966 E(IMPR)=43.425 E(VDW )=783.942 E(ELEC)=-17978.552 | | E(HARM)=69.507 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=11.423 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15474.995 grad(E)=4.326 E(BOND)=433.234 E(ANGL)=207.390 | | E(DIHE)=961.780 E(IMPR)=43.910 E(VDW )=781.978 E(ELEC)=-17988.055 | | E(HARM)=71.088 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=11.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-15547.891 grad(E)=4.357 E(BOND)=431.032 E(ANGL)=188.613 | | E(DIHE)=960.335 E(IMPR)=46.172 E(VDW )=775.281 E(ELEC)=-18047.138 | | E(HARM)=82.778 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=12.373 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15548.027 grad(E)=4.210 E(BOND)=428.849 E(ANGL)=188.781 | | E(DIHE)=960.388 E(IMPR)=46.049 E(VDW )=775.465 E(ELEC)=-18044.697 | | E(HARM)=82.234 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=12.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-15611.091 grad(E)=4.247 E(BOND)=407.716 E(ANGL)=184.457 | | E(DIHE)=959.235 E(IMPR)=47.757 E(VDW )=763.803 E(ELEC)=-18084.024 | | E(HARM)=93.967 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=12.413 | | 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= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-15612.352 grad(E)=3.689 E(BOND)=403.206 E(ANGL)=183.642 | | E(DIHE)=959.365 E(IMPR)=47.501 E(VDW )=765.066 E(ELEC)=-18079.211 | | E(HARM)=92.402 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=12.373 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-15674.960 grad(E)=2.591 E(BOND)=359.624 E(ANGL)=184.281 | | E(DIHE)=958.471 E(IMPR)=48.715 E(VDW )=760.758 E(ELEC)=-18108.044 | | E(HARM)=104.310 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=12.702 | | 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 552503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-15679.843 grad(E)=3.282 E(BOND)=356.358 E(ANGL)=188.064 | | E(DIHE)=958.171 E(IMPR)=49.338 E(VDW )=759.797 E(ELEC)=-18118.584 | | E(HARM)=109.169 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=12.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-15732.889 grad(E)=3.330 E(BOND)=330.013 E(ANGL)=183.527 | | E(DIHE)=956.343 E(IMPR)=49.893 E(VDW )=756.788 E(ELEC)=-18151.556 | | E(HARM)=123.776 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=13.516 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15732.891 grad(E)=3.310 E(BOND)=329.931 E(ANGL)=183.505 | | E(DIHE)=956.353 E(IMPR)=49.887 E(VDW )=756.798 E(ELEC)=-18151.360 | | E(HARM)=123.682 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=13.511 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-15797.881 grad(E)=2.970 E(BOND)=326.326 E(ANGL)=183.672 | | E(DIHE)=954.107 E(IMPR)=50.892 E(VDW )=751.577 E(ELEC)=-18227.179 | | E(HARM)=142.179 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=14.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-15801.201 grad(E)=3.676 E(BOND)=335.311 E(ANGL)=186.430 | | E(DIHE)=953.501 E(IMPR)=51.344 E(VDW )=750.712 E(ELEC)=-18248.642 | | E(HARM)=147.925 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=14.353 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-15867.581 grad(E)=3.549 E(BOND)=363.431 E(ANGL)=191.860 | | E(DIHE)=951.384 E(IMPR)=52.526 E(VDW )=747.116 E(ELEC)=-18372.129 | | E(HARM)=175.218 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=15.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15867.650 grad(E)=3.441 E(BOND)=361.091 E(ANGL)=191.321 | | E(DIHE)=951.444 E(IMPR)=52.464 E(VDW )=747.151 E(ELEC)=-18368.269 | | E(HARM)=174.296 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=15.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-15921.537 grad(E)=3.496 E(BOND)=394.307 E(ANGL)=196.480 | | E(DIHE)=949.069 E(IMPR)=53.838 E(VDW )=746.007 E(ELEC)=-18481.690 | | E(HARM)=200.493 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=15.529 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15921.866 grad(E)=3.236 E(BOND)=388.784 E(ANGL)=195.496 | | E(DIHE)=949.229 E(IMPR)=53.708 E(VDW )=745.959 E(ELEC)=-18473.496 | | E(HARM)=198.486 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=15.482 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15968.349 grad(E)=2.831 E(BOND)=407.727 E(ANGL)=200.681 | | E(DIHE)=946.856 E(IMPR)=55.573 E(VDW )=748.225 E(ELEC)=-18568.892 | | E(HARM)=222.922 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=15.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15968.366 grad(E)=2.780 E(BOND)=406.731 E(ANGL)=200.475 | | E(DIHE)=946.899 E(IMPR)=55.533 E(VDW )=748.156 E(ELEC)=-18567.126 | | E(HARM)=222.445 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=15.417 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16009.026 grad(E)=2.415 E(BOND)=396.531 E(ANGL)=201.416 | | E(DIHE)=945.813 E(IMPR)=55.773 E(VDW )=748.905 E(ELEC)=-18609.680 | | E(HARM)=235.259 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=14.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16010.539 grad(E)=2.910 E(BOND)=400.198 E(ANGL)=202.868 | | E(DIHE)=945.569 E(IMPR)=55.886 E(VDW )=749.279 E(ELEC)=-18619.637 | | E(HARM)=238.434 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=14.644 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-16058.707 grad(E)=2.632 E(BOND)=377.221 E(ANGL)=206.024 | | E(DIHE)=943.187 E(IMPR)=56.527 E(VDW )=746.670 E(ELEC)=-18660.790 | | E(HARM)=254.707 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=14.138 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16059.673 grad(E)=3.030 E(BOND)=378.227 E(ANGL)=207.977 | | E(DIHE)=942.813 E(IMPR)=56.695 E(VDW )=746.463 E(ELEC)=-18667.534 | | E(HARM)=257.574 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=14.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16105.887 grad(E)=3.061 E(BOND)=359.547 E(ANGL)=218.345 | | E(DIHE)=940.652 E(IMPR)=57.720 E(VDW )=743.380 E(ELEC)=-18723.085 | | E(HARM)=279.705 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=14.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16106.030 grad(E)=2.898 E(BOND)=358.705 E(ANGL)=217.340 | | E(DIHE)=940.759 E(IMPR)=57.646 E(VDW )=743.467 E(ELEC)=-18720.157 | | E(HARM)=278.457 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=14.160 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-16144.257 grad(E)=3.083 E(BOND)=355.218 E(ANGL)=222.880 | | E(DIHE)=939.408 E(IMPR)=58.099 E(VDW )=746.672 E(ELEC)=-18781.190 | | E(HARM)=296.782 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=14.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-16144.624 grad(E)=2.797 E(BOND)=352.667 E(ANGL)=221.840 | | E(DIHE)=939.521 E(IMPR)=58.033 E(VDW )=746.303 E(ELEC)=-18775.751 | | E(HARM)=295.045 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=14.477 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16439.669 grad(E)=2.871 E(BOND)=352.667 E(ANGL)=221.840 | | E(DIHE)=939.521 E(IMPR)=58.033 E(VDW )=746.303 E(ELEC)=-18775.751 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=14.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16448.514 grad(E)=2.257 E(BOND)=348.668 E(ANGL)=220.429 | | E(DIHE)=939.338 E(IMPR)=58.096 E(VDW )=746.250 E(ELEC)=-18778.679 | | E(HARM)=0.005 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=14.441 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16461.354 grad(E)=2.008 E(BOND)=349.523 E(ANGL)=217.384 | | E(DIHE)=938.734 E(IMPR)=58.322 E(VDW )=746.123 E(ELEC)=-18788.428 | | E(HARM)=0.088 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=14.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16477.771 grad(E)=1.479 E(BOND)=355.071 E(ANGL)=211.504 | | E(DIHE)=938.281 E(IMPR)=58.471 E(VDW )=747.018 E(ELEC)=-18804.762 | | E(HARM)=0.199 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=14.297 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16484.499 grad(E)=2.201 E(BOND)=370.895 E(ANGL)=206.797 | | E(DIHE)=937.760 E(IMPR)=58.705 E(VDW )=748.194 E(ELEC)=-18824.097 | | E(HARM)=0.463 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=14.313 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-16507.478 grad(E)=2.151 E(BOND)=392.867 E(ANGL)=200.933 | | E(DIHE)=937.270 E(IMPR)=59.479 E(VDW )=751.027 E(ELEC)=-18868.152 | | E(HARM)=1.399 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=14.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16507.491 grad(E)=2.101 E(BOND)=391.993 E(ANGL)=200.937 | | E(DIHE)=937.280 E(IMPR)=59.457 E(VDW )=750.953 E(ELEC)=-18867.109 | | E(HARM)=1.369 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=14.542 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-16531.767 grad(E)=1.846 E(BOND)=397.818 E(ANGL)=203.233 | | E(DIHE)=936.145 E(IMPR)=60.357 E(VDW )=750.337 E(ELEC)=-18901.410 | | E(HARM)=2.751 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=14.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16532.449 grad(E)=2.165 E(BOND)=401.769 E(ANGL)=204.649 | | E(DIHE)=935.928 E(IMPR)=60.570 E(VDW )=750.282 E(ELEC)=-18908.214 | | E(HARM)=3.111 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=14.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16559.642 grad(E)=2.208 E(BOND)=394.120 E(ANGL)=212.758 | | E(DIHE)=934.834 E(IMPR)=61.889 E(VDW )=749.755 E(ELEC)=-18937.891 | | E(HARM)=5.813 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=15.271 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16559.893 grad(E)=2.425 E(BOND)=395.171 E(ANGL)=214.086 | | E(DIHE)=934.723 E(IMPR)=62.051 E(VDW )=749.753 E(ELEC)=-18941.025 | | E(HARM)=6.169 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=15.314 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-16591.658 grad(E)=2.295 E(BOND)=370.877 E(ANGL)=223.808 | | E(DIHE)=933.856 E(IMPR)=63.816 E(VDW )=754.633 E(ELEC)=-18967.794 | | E(HARM)=10.654 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=15.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16592.419 grad(E)=2.678 E(BOND)=370.115 E(ANGL)=226.385 | | E(DIHE)=933.704 E(IMPR)=64.175 E(VDW )=755.625 E(ELEC)=-18972.678 | | E(HARM)=11.641 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=15.686 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-16631.018 grad(E)=2.237 E(BOND)=346.376 E(ANGL)=239.660 | | E(DIHE)=931.382 E(IMPR)=66.479 E(VDW )=763.247 E(ELEC)=-19016.576 | | E(HARM)=19.566 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=15.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-16632.502 grad(E)=2.707 E(BOND)=346.330 E(ANGL)=244.159 | | E(DIHE)=930.836 E(IMPR)=67.089 E(VDW )=765.281 E(ELEC)=-19027.188 | | E(HARM)=21.846 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=16.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16679.017 grad(E)=2.767 E(BOND)=349.561 E(ANGL)=254.130 | | E(DIHE)=927.930 E(IMPR)=69.826 E(VDW )=775.344 E(ELEC)=-19111.145 | | E(HARM)=35.910 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=16.128 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16680.225 grad(E)=3.249 E(BOND)=355.471 E(ANGL)=257.463 | | E(DIHE)=927.391 E(IMPR)=70.394 E(VDW )=777.504 E(ELEC)=-19127.219 | | E(HARM)=39.056 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=16.188 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16727.641 grad(E)=3.108 E(BOND)=385.139 E(ANGL)=270.555 | | E(DIHE)=924.223 E(IMPR)=73.731 E(VDW )=791.989 E(ELEC)=-19256.680 | | E(HARM)=61.921 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=16.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-16727.652 grad(E)=3.063 E(BOND)=384.193 E(ANGL)=270.255 | | E(DIHE)=924.268 E(IMPR)=73.679 E(VDW )=791.755 E(ELEC)=-19254.768 | | E(HARM)=61.542 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=16.698 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16777.689 grad(E)=2.522 E(BOND)=414.374 E(ANGL)=273.591 | | E(DIHE)=921.159 E(IMPR)=75.641 E(VDW )=803.712 E(ELEC)=-19372.272 | | E(HARM)=85.451 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=17.418 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-16779.682 grad(E)=3.022 E(BOND)=429.196 E(ANGL)=275.972 | | E(DIHE)=920.414 E(IMPR)=76.180 E(VDW )=807.038 E(ELEC)=-19401.301 | | E(HARM)=92.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=17.669 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-16815.193 grad(E)=3.747 E(BOND)=461.142 E(ANGL)=279.368 | | E(DIHE)=916.318 E(IMPR)=77.239 E(VDW )=824.212 E(ELEC)=-19520.673 | | E(HARM)=126.174 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=18.293 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-16818.277 grad(E)=2.883 E(BOND)=446.015 E(ANGL)=276.885 | | E(DIHE)=917.208 E(IMPR)=76.947 E(VDW )=820.050 E(ELEC)=-19494.138 | | E(HARM)=118.079 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=18.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-16861.096 grad(E)=2.359 E(BOND)=435.098 E(ANGL)=275.672 | | E(DIHE)=914.496 E(IMPR)=77.036 E(VDW )=834.671 E(ELEC)=-19562.161 | | E(HARM)=143.636 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=17.827 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16863.846 grad(E)=2.911 E(BOND)=439.551 E(ANGL)=277.147 | | E(DIHE)=913.626 E(IMPR)=77.149 E(VDW )=839.883 E(ELEC)=-19584.654 | | E(HARM)=152.685 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=17.805 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-16898.426 grad(E)=3.444 E(BOND)=415.296 E(ANGL)=283.109 | | E(DIHE)=910.489 E(IMPR)=76.907 E(VDW )=859.438 E(ELEC)=-19655.977 | | E(HARM)=191.062 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=17.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-16900.540 grad(E)=2.788 E(BOND)=413.716 E(ANGL)=280.404 | | E(DIHE)=911.079 E(IMPR)=76.885 E(VDW )=855.394 E(ELEC)=-19642.063 | | E(HARM)=183.208 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=17.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16931.414 grad(E)=2.601 E(BOND)=390.761 E(ANGL)=283.297 | | E(DIHE)=908.766 E(IMPR)=76.546 E(VDW )=866.195 E(ELEC)=-19690.683 | | E(HARM)=211.460 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=17.381 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16931.465 grad(E)=2.514 E(BOND)=390.768 E(ANGL)=282.966 | | E(DIHE)=908.854 E(IMPR)=76.550 E(VDW )=865.737 E(ELEC)=-19688.755 | | E(HARM)=210.292 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=17.383 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16958.332 grad(E)=2.245 E(BOND)=388.982 E(ANGL)=279.419 | | E(DIHE)=907.706 E(IMPR)=76.212 E(VDW )=873.923 E(ELEC)=-19737.246 | | E(HARM)=231.226 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=17.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16958.832 grad(E)=2.491 E(BOND)=391.401 E(ANGL)=279.436 | | E(DIHE)=907.533 E(IMPR)=76.183 E(VDW )=875.272 E(ELEC)=-19744.808 | | E(HARM)=234.616 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=17.309 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16986.719 grad(E)=2.523 E(BOND)=392.191 E(ANGL)=271.562 | | E(DIHE)=906.579 E(IMPR)=75.781 E(VDW )=884.135 E(ELEC)=-19791.543 | | E(HARM)=252.938 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=17.886 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16986.728 grad(E)=2.571 E(BOND)=392.605 E(ANGL)=271.489 | | E(DIHE)=906.562 E(IMPR)=75.776 E(VDW )=884.313 E(ELEC)=-19792.439 | | E(HARM)=253.302 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=17.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17018.133 grad(E)=2.009 E(BOND)=394.463 E(ANGL)=264.361 | | E(DIHE)=904.854 E(IMPR)=76.113 E(VDW )=896.141 E(ELEC)=-19852.705 | | E(HARM)=276.214 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=19.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17018.734 grad(E)=2.276 E(BOND)=397.627 E(ANGL)=264.114 | | E(DIHE)=904.590 E(IMPR)=76.211 E(VDW )=898.145 E(ELEC)=-19862.275 | | E(HARM)=280.025 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=19.417 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17038.119 grad(E)=2.386 E(BOND)=404.611 E(ANGL)=259.498 | | E(DIHE)=902.756 E(IMPR)=77.025 E(VDW )=910.601 E(ELEC)=-19914.835 | | E(HARM)=298.480 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=20.604 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17039.256 grad(E)=1.880 E(BOND)=399.577 E(ANGL)=259.654 | | E(DIHE)=903.097 E(IMPR)=76.844 E(VDW )=908.126 E(ELEC)=-19904.811 | | E(HARM)=294.847 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=20.353 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17057.112 grad(E)=1.522 E(BOND)=399.248 E(ANGL)=257.102 | | E(DIHE)=902.166 E(IMPR)=77.364 E(VDW )=913.748 E(ELEC)=-19932.912 | | E(HARM)=303.135 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=20.466 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17058.627 grad(E)=1.979 E(BOND)=403.155 E(ANGL)=256.940 | | E(DIHE)=901.818 E(IMPR)=77.594 E(VDW )=916.052 E(ELEC)=-19943.807 | | E(HARM)=306.477 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=20.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17081.681 grad(E)=1.726 E(BOND)=405.927 E(ANGL)=260.094 | | E(DIHE)=899.503 E(IMPR)=78.564 E(VDW )=917.108 E(ELEC)=-19980.420 | | E(HARM)=314.275 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=20.348 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27046 1.61550 36.48029 velocity [A/ps] : 0.00780 -0.00974 0.00314 ang. mom. [amu A/ps] : -74953.12081-222258.08906 48542.50337 kin. ener. [Kcal/mol] : 0.05792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27046 1.61550 36.48029 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15650.904 E(kin)=1745.052 temperature=100.006 | | Etotal =-17395.956 grad(E)=1.814 E(BOND)=405.927 E(ANGL)=260.094 | | E(DIHE)=899.503 E(IMPR)=78.564 E(VDW )=917.108 E(ELEC)=-19980.420 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=20.348 | | 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 554409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14074.495 E(kin)=1554.978 temperature=89.113 | | Etotal =-15629.472 grad(E)=16.306 E(BOND)=906.083 E(ANGL)=660.015 | | E(DIHE)=881.644 E(IMPR)=104.020 E(VDW )=881.483 E(ELEC)=-19664.623 | | E(HARM)=571.904 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=24.013 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14660.921 E(kin)=1491.540 temperature=85.477 | | Etotal =-16152.461 grad(E)=13.529 E(BOND)=733.485 E(ANGL)=539.471 | | E(DIHE)=892.552 E(IMPR)=92.470 E(VDW )=945.043 E(ELEC)=-19821.540 | | E(HARM)=437.631 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=23.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=502.753 E(kin)=179.272 temperature=10.274 | | Etotal =409.791 grad(E)=2.392 E(BOND)=93.889 E(ANGL)=89.535 | | E(DIHE)=5.041 E(IMPR)=7.489 E(VDW )=42.060 E(ELEC)=115.473 | | E(HARM)=198.208 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=1.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14308.764 E(kin)=1759.857 temperature=100.854 | | Etotal =-16068.621 grad(E)=15.525 E(BOND)=727.171 E(ANGL)=655.863 | | E(DIHE)=856.096 E(IMPR)=112.893 E(VDW )=998.732 E(ELEC)=-19991.238 | | E(HARM)=546.796 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=21.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14169.131 E(kin)=1791.164 temperature=102.648 | | Etotal =-15960.295 grad(E)=14.696 E(BOND)=775.815 E(ANGL)=599.175 | | E(DIHE)=867.971 E(IMPR)=110.421 E(VDW )=939.338 E(ELEC)=-19872.106 | | E(HARM)=589.884 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=24.472 | | 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 50 steps ----------------------- | E(kin)+E(total)=74.991 E(kin)=123.706 temperature=7.089 | | Etotal =142.826 grad(E)=1.646 E(BOND)=84.443 E(ANGL)=65.519 | | E(DIHE)=7.948 E(IMPR)=3.699 E(VDW )=33.074 E(ELEC)=97.851 | | E(HARM)=32.622 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=2.302 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14415.026 E(kin)=1641.352 temperature=94.063 | | Etotal =-16056.378 grad(E)=14.112 E(BOND)=754.650 E(ANGL)=569.323 | | E(DIHE)=880.262 E(IMPR)=101.445 E(VDW )=942.191 E(ELEC)=-19846.823 | | E(HARM)=513.758 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=24.026 | | 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 100 steps ----------------------- | E(kin)+E(total)=435.496 E(kin)=214.859 temperature=12.313 | | Etotal =321.552 grad(E)=2.135 E(BOND)=91.765 E(ANGL)=83.939 | | E(DIHE)=13.977 E(IMPR)=10.745 E(VDW )=37.942 E(ELEC)=109.971 | | E(HARM)=161.154 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=2.019 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14346.895 E(kin)=1844.843 temperature=105.725 | | Etotal =-16191.738 grad(E)=13.175 E(BOND)=753.059 E(ANGL)=527.769 | | E(DIHE)=862.223 E(IMPR)=96.895 E(VDW )=943.360 E(ELEC)=-19916.887 | | E(HARM)=513.007 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=22.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14324.150 E(kin)=1753.886 temperature=100.512 | | Etotal =-16078.036 grad(E)=14.283 E(BOND)=763.080 E(ANGL)=586.989 | | E(DIHE)=859.321 E(IMPR)=102.803 E(VDW )=978.045 E(ELEC)=-19925.510 | | E(HARM)=528.936 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=23.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.892 E(kin)=101.550 temperature=5.820 | | Etotal =99.441 grad(E)=1.362 E(BOND)=70.439 E(ANGL)=47.495 | | E(DIHE)=2.124 E(IMPR)=4.495 E(VDW )=13.796 E(ELEC)=27.906 | | E(HARM)=11.439 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=1.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14384.734 E(kin)=1678.864 temperature=96.213 | | Etotal =-16063.598 grad(E)=14.169 E(BOND)=757.460 E(ANGL)=575.212 | | E(DIHE)=873.281 E(IMPR)=101.898 E(VDW )=954.142 E(ELEC)=-19873.052 | | E(HARM)=518.817 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=23.821 | | 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 150 steps ----------------------- | E(kin)+E(total)=358.336 E(kin)=192.426 temperature=11.028 | | Etotal =268.944 grad(E)=1.914 E(BOND)=85.344 E(ANGL)=74.286 | | E(DIHE)=15.139 E(IMPR)=9.171 E(VDW )=36.178 E(ELEC)=98.478 | | E(HARM)=131.941 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=1.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14393.669 E(kin)=1669.326 temperature=95.666 | | Etotal =-16062.995 grad(E)=14.791 E(BOND)=806.883 E(ANGL)=560.187 | | E(DIHE)=877.059 E(IMPR)=94.141 E(VDW )=926.085 E(ELEC)=-19896.872 | | E(HARM)=540.461 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=24.505 | | 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)=-14386.539 E(kin)=1750.755 temperature=100.333 | | Etotal =-16137.294 grad(E)=14.206 E(BOND)=743.803 E(ANGL)=553.380 | | E(DIHE)=870.442 E(IMPR)=95.759 E(VDW )=912.639 E(ELEC)=-19866.585 | | E(HARM)=523.419 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=24.820 | | 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)=14.806 E(kin)=71.322 temperature=4.087 | | Etotal =66.844 grad(E)=0.759 E(BOND)=52.901 E(ANGL)=30.540 | | E(DIHE)=4.968 E(IMPR)=0.988 E(VDW )=9.078 E(ELEC)=24.541 | | E(HARM)=15.846 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=1.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14385.186 E(kin)=1696.836 temperature=97.243 | | Etotal =-16082.022 grad(E)=14.179 E(BOND)=754.046 E(ANGL)=569.754 | | E(DIHE)=872.571 E(IMPR)=100.363 E(VDW )=943.767 E(ELEC)=-19871.435 | | E(HARM)=519.968 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=24.070 | | 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 200 steps ----------------------- | E(kin)+E(total)=310.418 E(kin)=173.239 temperature=9.928 | | Etotal =237.452 grad(E)=1.700 E(BOND)=78.723 E(ANGL)=66.794 | | E(DIHE)=13.400 E(IMPR)=8.390 E(VDW )=36.403 E(ELEC)=86.208 | | E(HARM)=114.556 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=1.705 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27463 1.61514 36.48456 velocity [A/ps] : 0.01825 0.00273 0.02910 ang. mom. [amu A/ps] :-188971.91865 105597.38038 83204.66099 kin. ener. [Kcal/mol] : 0.41528 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27463 1.61514 36.48456 velocity [A/ps] : 0.01182 0.02354 -0.01699 ang. mom. [amu A/ps] :-178997.49258 -45907.81002 -25163.76693 kin. ener. [Kcal/mol] : 0.34363 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27463 1.61514 36.48456 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13069.225 E(kin)=3534.231 temperature=202.540 | | Etotal =-16603.456 grad(E)=14.492 E(BOND)=806.883 E(ANGL)=560.187 | | E(DIHE)=877.059 E(IMPR)=94.141 E(VDW )=926.085 E(ELEC)=-19896.872 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=24.505 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10766.415 E(kin)=3275.193 temperature=187.695 | | Etotal =-14041.608 grad(E)=23.471 E(BOND)=1514.589 E(ANGL)=1043.324 | | E(DIHE)=871.538 E(IMPR)=115.951 E(VDW )=878.861 E(ELEC)=-19559.862 | | E(HARM)=1056.174 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=29.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11679.420 E(kin)=3112.376 temperature=178.365 | | Etotal =-14791.797 grad(E)=21.277 E(BOND)=1262.707 E(ANGL)=911.039 | | E(DIHE)=873.902 E(IMPR)=103.454 E(VDW )=940.813 E(ELEC)=-19740.972 | | E(HARM)=823.184 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=26.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=748.457 E(kin)=218.945 temperature=12.547 | | Etotal =630.731 grad(E)=1.808 E(BOND)=129.785 E(ANGL)=109.656 | | E(DIHE)=2.532 E(IMPR)=6.127 E(VDW )=53.161 E(ELEC)=135.646 | | E(HARM)=360.122 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=3.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10947.876 E(kin)=3494.013 temperature=200.235 | | Etotal =-14441.889 grad(E)=23.701 E(BOND)=1334.277 E(ANGL)=1100.022 | | E(DIHE)=870.750 E(IMPR)=127.616 E(VDW )=1033.401 E(ELEC)=-19861.385 | | E(HARM)=917.645 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=30.948 | | 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)=-10811.012 E(kin)=3528.122 temperature=202.190 | | Etotal =-14339.134 grad(E)=22.781 E(BOND)=1381.224 E(ANGL)=1006.756 | | E(DIHE)=870.809 E(IMPR)=120.080 E(VDW )=982.733 E(ELEC)=-19715.273 | | E(HARM)=975.986 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=29.976 | | 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)=65.042 E(kin)=126.271 temperature=7.236 | | Etotal =145.503 grad(E)=1.062 E(BOND)=88.397 E(ANGL)=67.334 | | E(DIHE)=2.198 E(IMPR)=3.683 E(VDW )=42.976 E(ELEC)=92.611 | | E(HARM)=26.207 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=2.282 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11245.216 E(kin)=3320.249 temperature=190.277 | | Etotal =-14565.465 grad(E)=22.029 E(BOND)=1321.966 E(ANGL)=958.897 | | E(DIHE)=872.356 E(IMPR)=111.767 E(VDW )=961.773 E(ELEC)=-19728.122 | | E(HARM)=899.585 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=28.431 | | 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 100 steps ----------------------- | E(kin)+E(total)=686.107 E(kin)=274.138 temperature=15.710 | | Etotal =510.610 grad(E)=1.663 E(BOND)=125.860 E(ANGL)=102.809 | | E(DIHE)=2.831 E(IMPR)=9.729 E(VDW )=52.686 E(ELEC)=116.848 | | E(HARM)=266.504 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10879.864 E(kin)=3507.955 temperature=201.034 | | Etotal =-14387.819 grad(E)=22.539 E(BOND)=1355.859 E(ANGL)=978.680 | | E(DIHE)=876.448 E(IMPR)=116.846 E(VDW )=921.178 E(ELEC)=-19623.261 | | E(HARM)=951.753 E(CDIH)=8.262 E(NCS )=0.000 E(NOE )=26.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10928.432 E(kin)=3477.832 temperature=199.308 | | Etotal =-14406.264 grad(E)=22.533 E(BOND)=1356.775 E(ANGL)=988.154 | | E(DIHE)=867.855 E(IMPR)=119.789 E(VDW )=975.152 E(ELEC)=-19671.294 | | E(HARM)=918.453 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=31.362 | | 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)=40.197 E(kin)=105.646 temperature=6.054 | | Etotal =110.259 grad(E)=0.969 E(BOND)=76.484 E(ANGL)=55.633 | | E(DIHE)=4.199 E(IMPR)=3.719 E(VDW )=36.342 E(ELEC)=64.237 | | E(HARM)=15.693 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=1.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11139.622 E(kin)=3372.777 temperature=193.288 | | Etotal =-14512.398 grad(E)=22.197 E(BOND)=1333.569 E(ANGL)=968.650 | | E(DIHE)=870.856 E(IMPR)=114.441 E(VDW )=966.232 E(ELEC)=-19709.180 | | E(HARM)=905.874 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=29.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=580.231 E(kin)=243.598 temperature=13.960 | | Etotal =428.368 grad(E)=1.487 E(BOND)=113.047 E(ANGL)=90.930 | | E(DIHE)=3.965 E(IMPR)=9.056 E(VDW )=48.276 E(ELEC)=105.809 | | E(HARM)=217.970 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10950.915 E(kin)=3606.799 temperature=206.699 | | Etotal =-14557.714 grad(E)=21.637 E(BOND)=1331.336 E(ANGL)=887.290 | | E(DIHE)=883.882 E(IMPR)=102.710 E(VDW )=985.507 E(ELEC)=-19679.302 | | E(HARM)=897.902 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=26.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10895.249 E(kin)=3504.525 temperature=200.838 | | Etotal =-14399.774 grad(E)=22.554 E(BOND)=1358.288 E(ANGL)=979.595 | | E(DIHE)=878.042 E(IMPR)=111.207 E(VDW )=957.633 E(ELEC)=-19664.498 | | E(HARM)=942.721 E(CDIH)=8.822 E(NCS )=0.000 E(NOE )=28.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.803 E(kin)=79.389 temperature=4.550 | | Etotal =81.915 grad(E)=0.666 E(BOND)=60.567 E(ANGL)=45.451 | | E(DIHE)=2.768 E(IMPR)=4.746 E(VDW )=17.131 E(ELEC)=31.352 | | E(HARM)=17.536 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=2.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11078.528 E(kin)=3405.714 temperature=195.175 | | Etotal =-14484.242 grad(E)=22.286 E(BOND)=1339.749 E(ANGL)=971.386 | | E(DIHE)=872.652 E(IMPR)=113.633 E(VDW )=964.083 E(ELEC)=-19698.009 | | E(HARM)=915.086 E(CDIH)=8.019 E(NCS )=0.000 E(NOE )=29.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=513.601 E(kin)=222.115 temperature=12.729 | | Etotal =376.405 grad(E)=1.339 E(BOND)=103.036 E(ANGL)=82.098 | | E(DIHE)=4.836 E(IMPR)=8.313 E(VDW )=42.839 E(ELEC)=94.956 | | E(HARM)=189.643 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27440 1.60870 36.48248 velocity [A/ps] : 0.01885 -0.00900 0.00123 ang. mom. [amu A/ps] : 39097.15057 1529.64133 210290.22106 kin. ener. [Kcal/mol] : 0.15311 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27440 1.60870 36.48248 velocity [A/ps] : -0.01591 0.02605 0.00836 ang. mom. [amu A/ps] : 97080.17116-320852.89883 193718.97009 kin. ener. [Kcal/mol] : 0.35036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27440 1.60870 36.48248 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10244.822 E(kin)=5210.793 temperature=298.621 | | Etotal =-15455.615 grad(E)=21.234 E(BOND)=1331.336 E(ANGL)=887.290 | | E(DIHE)=883.882 E(IMPR)=102.710 E(VDW )=985.507 E(ELEC)=-19679.302 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=26.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7261.498 E(kin)=5068.467 temperature=290.464 | | Etotal =-12329.965 grad(E)=28.935 E(BOND)=2025.801 E(ANGL)=1408.832 | | E(DIHE)=871.269 E(IMPR)=130.752 E(VDW )=901.180 E(ELEC)=-19139.938 | | E(HARM)=1423.887 E(CDIH)=16.421 E(NCS )=0.000 E(NOE )=31.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8490.148 E(kin)=4746.266 temperature=272.000 | | Etotal =-13236.415 grad(E)=27.080 E(BOND)=1809.265 E(ANGL)=1277.730 | | E(DIHE)=878.325 E(IMPR)=117.727 E(VDW )=997.064 E(ELEC)=-19480.805 | | E(HARM)=1122.512 E(CDIH)=10.319 E(NCS )=0.000 E(NOE )=31.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=978.026 E(kin)=242.303 temperature=13.886 | | Etotal =841.828 grad(E)=1.672 E(BOND)=152.550 E(ANGL)=127.646 | | E(DIHE)=4.012 E(IMPR)=7.775 E(VDW )=73.908 E(ELEC)=209.233 | | E(HARM)=478.503 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=2.125 | | 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 555562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7312.110 E(kin)=5218.057 temperature=299.037 | | Etotal =-12530.167 grad(E)=29.880 E(BOND)=1992.219 E(ANGL)=1513.859 | | E(DIHE)=870.966 E(IMPR)=126.039 E(VDW )=1094.455 E(ELEC)=-19510.438 | | E(HARM)=1338.136 E(CDIH)=14.203 E(NCS )=0.000 E(NOE )=30.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7243.109 E(kin)=5249.706 temperature=300.851 | | Etotal =-12492.815 grad(E)=28.856 E(BOND)=1996.147 E(ANGL)=1416.648 | | E(DIHE)=867.322 E(IMPR)=134.192 E(VDW )=982.497 E(ELEC)=-19289.899 | | E(HARM)=1355.997 E(CDIH)=9.821 E(NCS )=0.000 E(NOE )=34.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.462 E(kin)=96.867 temperature=5.551 | | Etotal =103.575 grad(E)=0.814 E(BOND)=64.458 E(ANGL)=69.647 | | E(DIHE)=3.606 E(IMPR)=5.226 E(VDW )=53.620 E(ELEC)=99.802 | | E(HARM)=25.175 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=3.887 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7866.629 E(kin)=4997.986 temperature=286.425 | | Etotal =-12864.615 grad(E)=27.968 E(BOND)=1902.706 E(ANGL)=1347.189 | | E(DIHE)=872.823 E(IMPR)=125.960 E(VDW )=989.780 E(ELEC)=-19385.352 | | E(HARM)=1239.254 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=32.954 | | 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)=931.355 E(kin)=312.106 temperature=17.886 | | Etotal =705.646 grad(E)=1.587 E(BOND)=149.814 E(ANGL)=124.083 | | E(DIHE)=6.695 E(IMPR)=10.567 E(VDW )=64.975 E(ELEC)=189.686 | | E(HARM)=358.369 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=3.476 | | 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 555523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7394.108 E(kin)=5169.375 temperature=296.247 | | Etotal =-12563.483 grad(E)=28.466 E(BOND)=2012.393 E(ANGL)=1395.008 | | E(DIHE)=869.569 E(IMPR)=128.748 E(VDW )=938.346 E(ELEC)=-19309.438 | | E(HARM)=1356.225 E(CDIH)=10.521 E(NCS )=0.000 E(NOE )=35.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7416.393 E(kin)=5243.816 temperature=300.513 | | Etotal =-12660.209 grad(E)=28.604 E(BOND)=1970.955 E(ANGL)=1402.104 | | E(DIHE)=865.295 E(IMPR)=127.100 E(VDW )=994.386 E(ELEC)=-19361.481 | | E(HARM)=1293.892 E(CDIH)=10.933 E(NCS )=0.000 E(NOE )=36.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.514 E(kin)=92.420 temperature=5.296 | | Etotal =91.254 grad(E)=0.770 E(BOND)=56.885 E(ANGL)=60.596 | | E(DIHE)=2.274 E(IMPR)=1.503 E(VDW )=52.347 E(ELEC)=66.678 | | E(HARM)=34.111 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=3.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7716.550 E(kin)=5079.929 temperature=291.121 | | Etotal =-12796.479 grad(E)=28.180 E(BOND)=1925.456 E(ANGL)=1365.494 | | E(DIHE)=870.314 E(IMPR)=126.340 E(VDW )=991.316 E(ELEC)=-19377.395 | | E(HARM)=1257.467 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=34.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=789.793 E(kin)=284.985 temperature=16.332 | | Etotal =586.531 grad(E)=1.402 E(BOND)=130.678 E(ANGL)=110.266 | | E(DIHE)=6.648 E(IMPR)=8.688 E(VDW )=61.096 E(ELEC)=159.987 | | E(HARM)=294.398 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=3.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7415.664 E(kin)=5439.488 temperature=311.727 | | Etotal =-12855.152 grad(E)=27.470 E(BOND)=1850.260 E(ANGL)=1297.334 | | E(DIHE)=880.067 E(IMPR)=124.625 E(VDW )=1021.028 E(ELEC)=-19294.845 | | E(HARM)=1221.584 E(CDIH)=9.192 E(NCS )=0.000 E(NOE )=35.604 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7391.324 E(kin)=5245.613 temperature=300.616 | | Etotal =-12636.937 grad(E)=28.636 E(BOND)=1972.301 E(ANGL)=1376.087 | | E(DIHE)=871.623 E(IMPR)=124.203 E(VDW )=976.564 E(ELEC)=-19315.964 | | E(HARM)=1313.423 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=33.468 | | 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)=11.074 E(kin)=68.576 temperature=3.930 | | Etotal =69.901 grad(E)=0.567 E(BOND)=61.321 E(ANGL)=44.286 | | E(DIHE)=2.871 E(IMPR)=6.342 E(VDW )=43.931 E(ELEC)=41.453 | | E(HARM)=43.076 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=5.157 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7635.244 E(kin)=5121.350 temperature=293.495 | | Etotal =-12756.594 grad(E)=28.294 E(BOND)=1937.167 E(ANGL)=1368.142 | | E(DIHE)=870.641 E(IMPR)=125.805 E(VDW )=987.628 E(ELEC)=-19362.037 | | E(HARM)=1271.456 E(CDIH)=10.608 E(NCS )=0.000 E(NOE )=33.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=698.350 E(kin)=259.297 temperature=14.860 | | Etotal =513.817 grad(E)=1.263 E(BOND)=118.992 E(ANGL)=98.134 | | E(DIHE)=5.961 E(IMPR)=8.217 E(VDW )=57.644 E(ELEC)=142.597 | | E(HARM)=257.009 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=4.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27287 1.60827 36.48415 velocity [A/ps] : 0.03028 -0.01265 0.02668 ang. mom. [amu A/ps] : 68279.39556 136120.66511 -85330.07681 kin. ener. [Kcal/mol] : 0.62572 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27287 1.60827 36.48415 velocity [A/ps] : 0.02782 -0.03072 0.00637 ang. mom. [amu A/ps] : 49318.87752-251530.20655-302397.59720 kin. ener. [Kcal/mol] : 0.61508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27287 1.60827 36.48415 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7043.852 E(kin)=7032.883 temperature=403.042 | | Etotal =-14076.735 grad(E)=27.020 E(BOND)=1850.260 E(ANGL)=1297.334 | | E(DIHE)=880.067 E(IMPR)=124.625 E(VDW )=1021.028 E(ELEC)=-19294.845 | | E(HARM)=0.000 E(CDIH)=9.192 E(NCS )=0.000 E(NOE )=35.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3609.768 E(kin)=6789.367 temperature=389.086 | | Etotal =-10399.135 grad(E)=33.924 E(BOND)=2600.225 E(ANGL)=1905.597 | | E(DIHE)=870.512 E(IMPR)=155.360 E(VDW )=808.770 E(ELEC)=-18723.411 | | E(HARM)=1929.382 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=39.681 | | 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)=-5070.968 E(kin)=6415.611 temperature=367.667 | | Etotal =-11486.579 grad(E)=31.979 E(BOND)=2355.338 E(ANGL)=1715.838 | | E(DIHE)=876.188 E(IMPR)=131.255 E(VDW )=1003.428 E(ELEC)=-19077.004 | | E(HARM)=1454.656 E(CDIH)=12.157 E(NCS )=0.000 E(NOE )=41.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1152.898 E(kin)=294.361 temperature=16.869 | | Etotal =1024.648 grad(E)=1.775 E(BOND)=187.668 E(ANGL)=157.000 | | E(DIHE)=2.948 E(IMPR)=14.021 E(VDW )=131.750 E(ELEC)=224.161 | | E(HARM)=643.186 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=2.639 | | 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 556272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3675.156 E(kin)=7038.827 temperature=403.382 | | Etotal =-10713.984 grad(E)=34.458 E(BOND)=2621.500 E(ANGL)=1908.170 | | E(DIHE)=865.010 E(IMPR)=140.473 E(VDW )=1088.528 E(ELEC)=-19111.312 | | E(HARM)=1703.590 E(CDIH)=20.159 E(NCS )=0.000 E(NOE )=49.897 | | 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)=-3654.569 E(kin)=6999.409 temperature=401.123 | | Etotal =-10653.978 grad(E)=33.716 E(BOND)=2567.595 E(ANGL)=1852.938 | | E(DIHE)=863.927 E(IMPR)=142.837 E(VDW )=933.237 E(ELEC)=-18847.751 | | E(HARM)=1773.838 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=45.362 | | 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)=44.907 E(kin)=130.093 temperature=7.455 | | Etotal =131.947 grad(E)=0.909 E(BOND)=104.954 E(ANGL)=90.981 | | E(DIHE)=2.628 E(IMPR)=5.088 E(VDW )=71.228 E(ELEC)=92.574 | | E(HARM)=42.601 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=3.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4362.768 E(kin)=6707.510 temperature=384.395 | | Etotal =-11070.278 grad(E)=32.847 E(BOND)=2461.466 E(ANGL)=1784.388 | | E(DIHE)=870.057 E(IMPR)=137.046 E(VDW )=968.333 E(ELEC)=-18962.377 | | E(HARM)=1614.247 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=43.463 | | 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 100 steps ----------------------- | E(kin)+E(total)=1080.343 E(kin)=370.123 temperature=21.211 | | Etotal =840.811 grad(E)=1.656 E(BOND)=185.420 E(ANGL)=145.473 | | E(DIHE)=6.737 E(IMPR)=12.032 E(VDW )=111.568 E(ELEC)=206.272 | | E(HARM)=482.929 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=3.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3742.905 E(kin)=6923.951 temperature=396.799 | | Etotal =-10666.855 grad(E)=33.524 E(BOND)=2598.624 E(ANGL)=1788.532 | | E(DIHE)=867.843 E(IMPR)=135.356 E(VDW )=1015.619 E(ELEC)=-18829.079 | | E(HARM)=1700.949 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=41.236 | | 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)=-3785.438 E(kin)=6985.164 temperature=400.307 | | Etotal =-10770.602 grad(E)=33.595 E(BOND)=2559.769 E(ANGL)=1817.550 | | E(DIHE)=865.186 E(IMPR)=138.398 E(VDW )=1032.010 E(ELEC)=-18918.624 | | E(HARM)=1674.261 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=46.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.910 E(kin)=121.406 temperature=6.958 | | Etotal =121.499 grad(E)=0.864 E(BOND)=92.684 E(ANGL)=80.273 | | E(DIHE)=4.183 E(IMPR)=3.519 E(VDW )=49.157 E(ELEC)=91.922 | | E(HARM)=22.510 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=5.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4170.325 E(kin)=6800.061 temperature=389.699 | | Etotal =-10970.386 grad(E)=33.097 E(BOND)=2494.234 E(ANGL)=1795.442 | | E(DIHE)=868.433 E(IMPR)=137.497 E(VDW )=989.558 E(ELEC)=-18947.793 | | E(HARM)=1634.251 E(CDIH)=13.384 E(NCS )=0.000 E(NOE )=44.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=923.360 E(kin)=336.708 temperature=19.296 | | Etotal =704.405 grad(E)=1.484 E(BOND)=167.126 E(ANGL)=128.455 | | E(DIHE)=6.431 E(IMPR)=10.052 E(VDW )=100.024 E(ELEC)=177.785 | | E(HARM)=395.537 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=4.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3812.346 E(kin)=7179.711 temperature=411.456 | | Etotal =-10992.057 grad(E)=32.333 E(BOND)=2363.050 E(ANGL)=1798.961 | | E(DIHE)=878.438 E(IMPR)=128.039 E(VDW )=1001.632 E(ELEC)=-18865.967 | | E(HARM)=1639.381 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=51.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3718.780 E(kin)=6998.427 temperature=401.067 | | Etotal =-10717.207 grad(E)=33.605 E(BOND)=2546.015 E(ANGL)=1830.785 | | E(DIHE)=871.808 E(IMPR)=132.988 E(VDW )=980.551 E(ELEC)=-18858.469 | | E(HARM)=1722.250 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=41.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.054 E(kin)=103.316 temperature=5.921 | | Etotal =120.978 grad(E)=0.732 E(BOND)=105.819 E(ANGL)=67.834 | | E(DIHE)=4.145 E(IMPR)=2.820 E(VDW )=24.899 E(ELEC)=80.995 | | E(HARM)=32.010 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4057.439 E(kin)=6849.653 temperature=392.541 | | Etotal =-10907.092 grad(E)=33.224 E(BOND)=2507.179 E(ANGL)=1804.278 | | E(DIHE)=869.277 E(IMPR)=136.370 E(VDW )=987.306 E(ELEC)=-18925.462 | | E(HARM)=1656.251 E(CDIH)=13.861 E(NCS )=0.000 E(NOE )=43.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=823.590 E(kin)=308.344 temperature=17.671 | | Etotal =622.750 grad(E)=1.354 E(BOND)=155.726 E(ANGL)=117.303 | | E(DIHE)=6.120 E(IMPR)=9.033 E(VDW )=87.600 E(ELEC)=163.834 | | E(HARM)=345.030 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=4.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27420 1.61004 36.48328 velocity [A/ps] : -0.02576 0.05564 0.02484 ang. mom. [amu A/ps] : 95846.69270 235407.03711 -25657.71632 kin. ener. [Kcal/mol] : 1.53100 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27420 1.61004 36.48328 velocity [A/ps] : -0.03957 -0.01681 0.01466 ang. mom. [amu A/ps] : -75804.83229 173524.28712 197201.30482 kin. ener. [Kcal/mol] : 0.72176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27420 1.61004 36.48328 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3978.223 E(kin)=8653.215 temperature=495.900 | | Etotal =-12631.438 grad(E)=31.819 E(BOND)=2363.050 E(ANGL)=1798.961 | | E(DIHE)=878.438 E(IMPR)=128.039 E(VDW )=1001.632 E(ELEC)=-18865.967 | | E(HARM)=0.000 E(CDIH)=13.374 E(NCS )=0.000 E(NOE )=51.035 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=17.387 E(kin)=8530.738 temperature=488.881 | | Etotal =-8513.350 grad(E)=37.975 E(BOND)=3198.971 E(ANGL)=2334.842 | | E(DIHE)=851.919 E(IMPR)=170.984 E(VDW )=770.792 E(ELEC)=-18245.269 | | E(HARM)=2337.232 E(CDIH)=12.140 E(NCS )=0.000 E(NOE )=55.040 | | 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)=-1781.871 E(kin)=8068.325 temperature=462.381 | | Etotal =-9850.196 grad(E)=36.161 E(BOND)=2881.872 E(ANGL)=2121.261 | | E(DIHE)=863.386 E(IMPR)=138.903 E(VDW )=949.983 E(ELEC)=-18644.572 | | E(HARM)=1770.194 E(CDIH)=16.524 E(NCS )=0.000 E(NOE )=52.252 | | 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)=1331.856 E(kin)=280.434 temperature=16.071 | | Etotal =1226.039 grad(E)=1.611 E(BOND)=203.357 E(ANGL)=147.208 | | E(DIHE)=6.674 E(IMPR)=15.039 E(VDW )=117.675 E(ELEC)=276.491 | | E(HARM)=799.012 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=2.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-117.418 E(kin)=8633.422 temperature=494.765 | | Etotal =-8750.839 grad(E)=38.937 E(BOND)=3345.066 E(ANGL)=2405.706 | | E(DIHE)=870.962 E(IMPR)=151.967 E(VDW )=1020.716 E(ELEC)=-18675.055 | | E(HARM)=2045.961 E(CDIH)=24.106 E(NCS )=0.000 E(NOE )=59.731 | | 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)=18.848 E(kin)=8752.704 temperature=501.601 | | Etotal =-8733.856 grad(E)=38.188 E(BOND)=3176.374 E(ANGL)=2327.481 | | E(DIHE)=862.726 E(IMPR)=159.098 E(VDW )=936.950 E(ELEC)=-18391.816 | | E(HARM)=2123.245 E(CDIH)=17.788 E(NCS )=0.000 E(NOE )=54.297 | | 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)=86.872 E(kin)=110.802 temperature=6.350 | | Etotal =146.271 grad(E)=0.627 E(BOND)=113.849 E(ANGL)=67.368 | | E(DIHE)=4.519 E(IMPR)=6.746 E(VDW )=80.190 E(ELEC)=138.746 | | E(HARM)=63.302 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=5.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-881.511 E(kin)=8410.514 temperature=481.991 | | Etotal =-9292.026 grad(E)=37.174 E(BOND)=3029.123 E(ANGL)=2224.371 | | E(DIHE)=863.056 E(IMPR)=149.001 E(VDW )=943.467 E(ELEC)=-18518.194 | | E(HARM)=1946.720 E(CDIH)=17.156 E(NCS )=0.000 E(NOE )=53.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1304.355 E(kin)=403.180 temperature=23.105 | | Etotal =1036.261 grad(E)=1.588 E(BOND)=220.999 E(ANGL)=154.065 | | E(DIHE)=5.709 E(IMPR)=15.420 E(VDW )=100.903 E(ELEC)=252.627 | | E(HARM)=593.611 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=4.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-233.564 E(kin)=8740.018 temperature=500.874 | | Etotal =-8973.582 grad(E)=37.688 E(BOND)=2941.927 E(ANGL)=2388.895 | | E(DIHE)=873.196 E(IMPR)=153.799 E(VDW )=878.987 E(ELEC)=-18300.363 | | E(HARM)=2028.680 E(CDIH)=22.490 E(NCS )=0.000 E(NOE )=38.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-277.792 E(kin)=8744.068 temperature=501.106 | | Etotal =-9021.860 grad(E)=37.738 E(BOND)=3102.260 E(ANGL)=2283.536 | | E(DIHE)=877.435 E(IMPR)=151.608 E(VDW )=909.538 E(ELEC)=-18440.758 | | E(HARM)=2022.980 E(CDIH)=15.295 E(NCS )=0.000 E(NOE )=56.245 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.839 E(kin)=96.611 temperature=5.537 | | Etotal =87.295 grad(E)=0.524 E(BOND)=100.426 E(ANGL)=63.945 | | E(DIHE)=3.703 E(IMPR)=6.331 E(VDW )=42.398 E(ELEC)=87.344 | | E(HARM)=14.007 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=9.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-680.272 E(kin)=8521.699 temperature=488.363 | | Etotal =-9201.971 grad(E)=37.362 E(BOND)=3053.502 E(ANGL)=2244.093 | | E(DIHE)=867.849 E(IMPR)=149.870 E(VDW )=932.157 E(ELEC)=-18492.382 | | E(HARM)=1972.140 E(CDIH)=16.536 E(NCS )=0.000 E(NOE )=54.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1102.860 E(kin)=369.059 temperature=21.150 | | Etotal =857.118 grad(E)=1.358 E(BOND)=192.642 E(ANGL)=134.033 | | E(DIHE)=8.500 E(IMPR)=13.168 E(VDW )=87.422 E(ELEC)=215.459 | | E(HARM)=486.080 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=6.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-198.538 E(kin)=8906.281 temperature=510.403 | | Etotal =-9104.819 grad(E)=37.039 E(BOND)=2978.703 E(ANGL)=2189.266 | | E(DIHE)=894.031 E(IMPR)=148.066 E(VDW )=975.380 E(ELEC)=-18416.395 | | E(HARM)=2057.089 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=55.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-207.792 E(kin)=8722.565 temperature=499.874 | | Etotal =-8930.357 grad(E)=37.772 E(BOND)=3112.526 E(ANGL)=2290.891 | | E(DIHE)=885.681 E(IMPR)=156.378 E(VDW )=955.202 E(ELEC)=-18446.479 | | E(HARM)=2050.391 E(CDIH)=16.925 E(NCS )=0.000 E(NOE )=48.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.338 E(kin)=95.141 temperature=5.452 | | Etotal =98.919 grad(E)=0.685 E(BOND)=113.134 E(ANGL)=57.292 | | E(DIHE)=6.492 E(IMPR)=3.267 E(VDW )=25.787 E(ELEC)=98.087 | | E(HARM)=29.824 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=4.349 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-562.152 E(kin)=8571.915 temperature=491.241 | | Etotal =-9134.067 grad(E)=37.464 E(BOND)=3068.258 E(ANGL)=2255.793 | | E(DIHE)=872.307 E(IMPR)=151.497 E(VDW )=937.918 E(ELEC)=-18480.906 | | E(HARM)=1991.703 E(CDIH)=16.633 E(NCS )=0.000 E(NOE )=52.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=976.881 E(kin)=334.636 temperature=19.177 | | Etotal =753.172 grad(E)=1.237 E(BOND)=178.006 E(ANGL)=121.264 | | E(DIHE)=11.151 E(IMPR)=11.860 E(VDW )=77.445 E(ELEC)=193.951 | | E(HARM)=422.583 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.04110 -0.00745 -0.00126 ang. mom. [amu A/ps] : 256295.08149 587271.47951-169699.21871 kin. ener. [Kcal/mol] : 0.61088 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.00572 0.01784 -0.04612 ang. mom. [amu A/ps] : -40945.46307 489168.70930 -50957.07428 kin. ener. [Kcal/mol] : 0.86671 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/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 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 556390 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)=-557.342 E(kin)=8816.504 temperature=505.258 | | Etotal =-9373.846 grad(E)=36.601 E(BOND)=2978.703 E(ANGL)=2189.266 | | E(DIHE)=2682.093 E(IMPR)=148.066 E(VDW )=975.380 E(ELEC)=-18416.395 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=55.285 | | 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 556690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-589.531 E(kin)=8854.482 temperature=507.434 | | Etotal =-9444.013 grad(E)=36.223 E(BOND)=2846.221 E(ANGL)=2374.144 | | E(DIHE)=2210.863 E(IMPR)=193.359 E(VDW )=727.139 E(ELEC)=-17890.547 | | E(HARM)=0.000 E(CDIH)=26.698 E(NCS )=0.000 E(NOE )=68.111 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-491.145 E(kin)=8728.740 temperature=500.228 | | Etotal =-9219.885 grad(E)=36.675 E(BOND)=2967.715 E(ANGL)=2387.193 | | E(DIHE)=2418.905 E(IMPR)=177.232 E(VDW )=1015.052 E(ELEC)=-18263.503 | | E(HARM)=0.000 E(CDIH)=24.840 E(NCS )=0.000 E(NOE )=52.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.526 E(kin)=108.784 temperature=6.234 | | Etotal =133.004 grad(E)=0.383 E(BOND)=91.774 E(ANGL)=77.390 | | E(DIHE)=131.196 E(IMPR)=13.283 E(VDW )=153.382 E(ELEC)=204.948 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=7.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-884.611 E(kin)=8705.862 temperature=498.917 | | Etotal =-9590.473 grad(E)=36.567 E(BOND)=2847.879 E(ANGL)=2446.859 | | E(DIHE)=2105.334 E(IMPR)=197.927 E(VDW )=585.035 E(ELEC)=-17869.610 | | E(HARM)=0.000 E(CDIH)=19.629 E(NCS )=0.000 E(NOE )=76.474 | | 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)=-782.537 E(kin)=8759.983 temperature=502.018 | | Etotal =-9542.520 grad(E)=36.347 E(BOND)=2895.069 E(ANGL)=2433.141 | | E(DIHE)=2127.304 E(IMPR)=204.211 E(VDW )=624.003 E(ELEC)=-17925.871 | | E(HARM)=0.000 E(CDIH)=24.948 E(NCS )=0.000 E(NOE )=74.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.547 E(kin)=92.139 temperature=5.280 | | Etotal =118.164 grad(E)=0.509 E(BOND)=87.599 E(ANGL)=57.031 | | E(DIHE)=39.930 E(IMPR)=6.259 E(VDW )=71.309 E(ELEC)=55.478 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=4.317 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-636.841 E(kin)=8744.361 temperature=501.123 | | Etotal =-9381.202 grad(E)=36.511 E(BOND)=2931.392 E(ANGL)=2410.167 | | E(DIHE)=2273.105 E(IMPR)=190.722 E(VDW )=819.528 E(ELEC)=-18094.687 | | E(HARM)=0.000 E(CDIH)=24.894 E(NCS )=0.000 E(NOE )=63.678 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.858 E(kin)=102.009 temperature=5.846 | | Etotal =204.572 grad(E)=0.479 E(BOND)=96.785 E(ANGL)=71.754 | | E(DIHE)=175.103 E(IMPR)=17.023 E(VDW )=229.206 E(ELEC)=225.919 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=12.517 | | 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 562381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1109.970 E(kin)=8765.443 temperature=502.331 | | Etotal =-9875.413 grad(E)=36.534 E(BOND)=2781.198 E(ANGL)=2524.470 | | E(DIHE)=1988.582 E(IMPR)=216.455 E(VDW )=694.613 E(ELEC)=-18197.884 | | E(HARM)=0.000 E(CDIH)=21.764 E(NCS )=0.000 E(NOE )=95.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1004.800 E(kin)=8755.044 temperature=501.735 | | Etotal =-9759.844 grad(E)=36.197 E(BOND)=2866.961 E(ANGL)=2434.068 | | E(DIHE)=2047.966 E(IMPR)=206.174 E(VDW )=626.630 E(ELEC)=-18044.881 | | E(HARM)=0.000 E(CDIH)=22.290 E(NCS )=0.000 E(NOE )=80.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.414 E(kin)=77.559 temperature=4.445 | | Etotal =92.348 grad(E)=0.377 E(BOND)=86.323 E(ANGL)=47.626 | | E(DIHE)=34.938 E(IMPR)=10.411 E(VDW )=45.119 E(ELEC)=84.154 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=9.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-759.494 E(kin)=8747.922 temperature=501.327 | | Etotal =-9507.416 grad(E)=36.406 E(BOND)=2909.915 E(ANGL)=2418.134 | | E(DIHE)=2198.058 E(IMPR)=195.872 E(VDW )=755.228 E(ELEC)=-18078.085 | | E(HARM)=0.000 E(CDIH)=24.026 E(NCS )=0.000 E(NOE )=69.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.558 E(kin)=94.698 temperature=5.427 | | Etotal =250.205 grad(E)=0.472 E(BOND)=98.241 E(ANGL)=65.692 | | E(DIHE)=179.197 E(IMPR)=16.804 E(VDW )=209.692 E(ELEC)=192.193 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=14.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1443.614 E(kin)=8779.171 temperature=503.118 | | Etotal =-10222.784 grad(E)=35.732 E(BOND)=2771.200 E(ANGL)=2503.692 | | E(DIHE)=1965.198 E(IMPR)=204.223 E(VDW )=774.739 E(ELEC)=-18552.904 | | E(HARM)=0.000 E(CDIH)=25.544 E(NCS )=0.000 E(NOE )=85.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1291.762 E(kin)=8765.881 temperature=502.356 | | Etotal =-10057.643 grad(E)=35.877 E(BOND)=2836.269 E(ANGL)=2460.080 | | E(DIHE)=1974.683 E(IMPR)=200.674 E(VDW )=745.921 E(ELEC)=-18384.207 | | E(HARM)=0.000 E(CDIH)=20.839 E(NCS )=0.000 E(NOE )=88.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.172 E(kin)=66.791 temperature=3.828 | | Etotal =115.664 grad(E)=0.383 E(BOND)=88.685 E(ANGL)=47.056 | | E(DIHE)=9.316 E(IMPR)=4.957 E(VDW )=48.475 E(ELEC)=123.259 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=4.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-892.561 E(kin)=8752.412 temperature=501.585 | | Etotal =-9644.973 grad(E)=36.274 E(BOND)=2891.504 E(ANGL)=2428.620 | | E(DIHE)=2142.215 E(IMPR)=197.073 E(VDW )=752.901 E(ELEC)=-18154.615 | | E(HARM)=0.000 E(CDIH)=23.229 E(NCS )=0.000 E(NOE )=74.100 | | 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 200 steps ----------------------- | E(kin)+E(total)=306.004 E(kin)=88.890 temperature=5.094 | | Etotal =327.203 grad(E)=0.506 E(BOND)=101.103 E(ANGL)=64.188 | | E(DIHE)=182.924 E(IMPR)=14.908 E(VDW )=183.253 E(ELEC)=221.523 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=14.901 | | 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 575061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1591.778 E(kin)=8748.878 temperature=501.382 | | Etotal =-10340.656 grad(E)=35.429 E(BOND)=2771.074 E(ANGL)=2518.242 | | E(DIHE)=1971.200 E(IMPR)=222.547 E(VDW )=694.962 E(ELEC)=-18620.795 | | E(HARM)=0.000 E(CDIH)=26.627 E(NCS )=0.000 E(NOE )=75.487 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1500.038 E(kin)=8741.664 temperature=500.969 | | Etotal =-10241.703 grad(E)=35.640 E(BOND)=2803.776 E(ANGL)=2501.011 | | E(DIHE)=1966.524 E(IMPR)=215.807 E(VDW )=683.229 E(ELEC)=-18521.760 | | E(HARM)=0.000 E(CDIH)=28.197 E(NCS )=0.000 E(NOE )=81.513 | | 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)=36.325 E(kin)=51.412 temperature=2.946 | | Etotal =66.191 grad(E)=0.200 E(BOND)=68.627 E(ANGL)=31.398 | | E(DIHE)=6.808 E(IMPR)=11.152 E(VDW )=39.153 E(ELEC)=65.887 | | E(HARM)=0.000 E(CDIH)=7.605 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1014.057 E(kin)=8750.262 temperature=501.461 | | Etotal =-9764.319 grad(E)=36.147 E(BOND)=2873.958 E(ANGL)=2443.099 | | E(DIHE)=2107.076 E(IMPR)=200.820 E(VDW )=738.967 E(ELEC)=-18228.044 | | E(HARM)=0.000 E(CDIH)=24.223 E(NCS )=0.000 E(NOE )=75.583 | | 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 250 steps ----------------------- | E(kin)+E(total)=366.360 E(kin)=82.875 temperature=4.749 | | Etotal =378.813 grad(E)=0.526 E(BOND)=101.738 E(ANGL)=65.815 | | E(DIHE)=178.092 E(IMPR)=16.088 E(VDW )=167.179 E(ELEC)=248.382 | | E(HARM)=0.000 E(CDIH)=6.985 E(NCS )=0.000 E(NOE )=13.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1700.461 E(kin)=8718.327 temperature=499.631 | | Etotal =-10418.788 grad(E)=35.592 E(BOND)=2839.498 E(ANGL)=2448.234 | | E(DIHE)=1964.544 E(IMPR)=224.958 E(VDW )=702.164 E(ELEC)=-18696.387 | | E(HARM)=0.000 E(CDIH)=27.372 E(NCS )=0.000 E(NOE )=70.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.401 E(kin)=8738.113 temperature=500.765 | | Etotal =-10364.514 grad(E)=35.572 E(BOND)=2790.680 E(ANGL)=2463.641 | | E(DIHE)=1965.594 E(IMPR)=228.750 E(VDW )=721.963 E(ELEC)=-18645.490 | | E(HARM)=0.000 E(CDIH)=26.147 E(NCS )=0.000 E(NOE )=84.202 | | 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)=37.127 E(kin)=42.204 temperature=2.419 | | Etotal =60.053 grad(E)=0.234 E(BOND)=70.307 E(ANGL)=33.547 | | E(DIHE)=9.761 E(IMPR)=11.593 E(VDW )=17.402 E(ELEC)=55.687 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=13.257 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1116.114 E(kin)=8748.237 temperature=501.345 | | Etotal =-9864.351 grad(E)=36.051 E(BOND)=2860.079 E(ANGL)=2446.522 | | E(DIHE)=2083.496 E(IMPR)=205.475 E(VDW )=736.133 E(ELEC)=-18297.619 | | E(HARM)=0.000 E(CDIH)=24.543 E(NCS )=0.000 E(NOE )=77.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=405.164 E(kin)=77.724 temperature=4.454 | | Etotal =412.573 grad(E)=0.535 E(BOND)=102.042 E(ANGL)=62.096 | | E(DIHE)=170.958 E(IMPR)=18.613 E(VDW )=152.909 E(ELEC)=275.919 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=14.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1743.626 E(kin)=8656.132 temperature=496.067 | | Etotal =-10399.758 grad(E)=35.361 E(BOND)=2801.586 E(ANGL)=2498.427 | | E(DIHE)=1979.235 E(IMPR)=215.714 E(VDW )=658.166 E(ELEC)=-18664.660 | | E(HARM)=0.000 E(CDIH)=32.933 E(NCS )=0.000 E(NOE )=78.839 | | 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)=-1705.253 E(kin)=8726.983 temperature=500.127 | | Etotal =-10432.236 grad(E)=35.471 E(BOND)=2775.956 E(ANGL)=2432.715 | | E(DIHE)=1995.830 E(IMPR)=214.832 E(VDW )=697.331 E(ELEC)=-18657.241 | | E(HARM)=0.000 E(CDIH)=27.239 E(NCS )=0.000 E(NOE )=81.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.350 E(kin)=62.287 temperature=3.570 | | Etotal =68.996 grad(E)=0.239 E(BOND)=77.474 E(ANGL)=44.811 | | E(DIHE)=14.779 E(IMPR)=5.811 E(VDW )=44.052 E(ELEC)=62.128 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=10.126 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1200.277 E(kin)=8745.201 temperature=501.171 | | Etotal =-9945.478 grad(E)=35.968 E(BOND)=2848.061 E(ANGL)=2444.550 | | E(DIHE)=2070.972 E(IMPR)=206.811 E(VDW )=730.590 E(ELEC)=-18348.993 | | E(HARM)=0.000 E(CDIH)=24.929 E(NCS )=0.000 E(NOE )=77.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=428.298 E(kin)=76.076 temperature=4.360 | | Etotal =431.357 grad(E)=0.543 E(BOND)=103.195 E(ANGL)=60.127 | | E(DIHE)=161.319 E(IMPR)=17.677 E(VDW )=143.187 E(ELEC)=285.732 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=13.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1862.872 E(kin)=8676.399 temperature=497.228 | | Etotal =-10539.271 grad(E)=35.424 E(BOND)=2797.382 E(ANGL)=2493.180 | | E(DIHE)=1968.337 E(IMPR)=224.745 E(VDW )=634.547 E(ELEC)=-18776.752 | | E(HARM)=0.000 E(CDIH)=32.522 E(NCS )=0.000 E(NOE )=86.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1783.832 E(kin)=8741.039 temperature=500.933 | | Etotal =-10524.870 grad(E)=35.373 E(BOND)=2758.896 E(ANGL)=2448.139 | | E(DIHE)=1962.788 E(IMPR)=214.668 E(VDW )=663.237 E(ELEC)=-18683.567 | | E(HARM)=0.000 E(CDIH)=27.521 E(NCS )=0.000 E(NOE )=83.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.310 E(kin)=53.727 temperature=3.079 | | Etotal =90.776 grad(E)=0.174 E(BOND)=66.341 E(ANGL)=47.365 | | E(DIHE)=6.723 E(IMPR)=5.015 E(VDW )=53.300 E(ELEC)=50.689 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=3.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1273.221 E(kin)=8744.681 temperature=501.142 | | Etotal =-10017.902 grad(E)=35.894 E(BOND)=2836.915 E(ANGL)=2444.998 | | E(DIHE)=2057.449 E(IMPR)=207.793 E(VDW )=722.171 E(ELEC)=-18390.815 | | E(HARM)=0.000 E(CDIH)=25.253 E(NCS )=0.000 E(NOE )=78.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=445.536 E(kin)=73.667 temperature=4.222 | | Etotal =447.836 grad(E)=0.548 E(BOND)=103.623 E(ANGL)=58.696 | | E(DIHE)=155.102 E(IMPR)=16.832 E(VDW )=137.081 E(ELEC)=289.831 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=13.038 | | 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 606550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1851.512 E(kin)=8775.845 temperature=502.927 | | Etotal =-10627.357 grad(E)=34.904 E(BOND)=2760.723 E(ANGL)=2471.533 | | E(DIHE)=1931.754 E(IMPR)=206.897 E(VDW )=550.808 E(ELEC)=-18669.572 | | E(HARM)=0.000 E(CDIH)=33.891 E(NCS )=0.000 E(NOE )=86.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1827.325 E(kin)=8724.917 temperature=500.009 | | Etotal =-10552.242 grad(E)=35.256 E(BOND)=2746.292 E(ANGL)=2470.665 | | E(DIHE)=1955.532 E(IMPR)=219.732 E(VDW )=584.283 E(ELEC)=-18640.398 | | E(HARM)=0.000 E(CDIH)=31.230 E(NCS )=0.000 E(NOE )=80.421 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.604 E(kin)=40.375 temperature=2.314 | | Etotal =42.082 grad(E)=0.207 E(BOND)=65.721 E(ANGL)=23.256 | | E(DIHE)=12.419 E(IMPR)=4.487 E(VDW )=18.384 E(ELEC)=53.975 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=5.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1334.788 E(kin)=8742.485 temperature=501.016 | | Etotal =-10077.273 grad(E)=35.823 E(BOND)=2826.846 E(ANGL)=2447.850 | | E(DIHE)=2046.125 E(IMPR)=209.120 E(VDW )=706.850 E(ELEC)=-18418.546 | | E(HARM)=0.000 E(CDIH)=25.917 E(NCS )=0.000 E(NOE )=78.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=454.763 E(kin)=71.018 temperature=4.070 | | Etotal =454.609 grad(E)=0.558 E(BOND)=104.095 E(ANGL)=56.458 | | E(DIHE)=149.755 E(IMPR)=16.375 E(VDW )=136.450 E(ELEC)=284.858 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=12.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2024.073 E(kin)=8689.833 temperature=497.998 | | Etotal =-10713.905 grad(E)=34.918 E(BOND)=2795.308 E(ANGL)=2366.625 | | E(DIHE)=1929.077 E(IMPR)=209.288 E(VDW )=519.201 E(ELEC)=-18661.845 | | E(HARM)=0.000 E(CDIH)=38.699 E(NCS )=0.000 E(NOE )=89.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1926.041 E(kin)=8743.958 temperature=501.100 | | Etotal =-10669.999 grad(E)=35.091 E(BOND)=2720.635 E(ANGL)=2421.873 | | E(DIHE)=1921.533 E(IMPR)=203.381 E(VDW )=518.252 E(ELEC)=-18563.715 | | E(HARM)=0.000 E(CDIH)=26.611 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.581 E(kin)=43.418 temperature=2.488 | | Etotal =68.162 grad(E)=0.214 E(BOND)=61.969 E(ANGL)=43.217 | | E(DIHE)=10.270 E(IMPR)=5.587 E(VDW )=37.183 E(ELEC)=45.110 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1393.913 E(kin)=8742.632 temperature=501.024 | | Etotal =-10136.545 grad(E)=35.750 E(BOND)=2816.225 E(ANGL)=2445.253 | | E(DIHE)=2033.666 E(IMPR)=208.546 E(VDW )=687.990 E(ELEC)=-18433.063 | | E(HARM)=0.000 E(CDIH)=25.986 E(NCS )=0.000 E(NOE )=78.852 | | 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 500 steps ----------------------- | E(kin)+E(total)=466.774 E(kin)=68.760 temperature=3.940 | | Etotal =466.997 grad(E)=0.577 E(BOND)=105.600 E(ANGL)=55.824 | | E(DIHE)=146.941 E(IMPR)=15.730 E(VDW )=141.761 E(ELEC)=274.099 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=12.107 | | 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 624351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1877.365 E(kin)=8747.265 temperature=501.290 | | Etotal =-10624.631 grad(E)=34.813 E(BOND)=2804.695 E(ANGL)=2411.820 | | E(DIHE)=1965.908 E(IMPR)=205.627 E(VDW )=560.105 E(ELEC)=-18669.268 | | E(HARM)=0.000 E(CDIH)=21.516 E(NCS )=0.000 E(NOE )=74.967 | | 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)=-1956.818 E(kin)=8707.714 temperature=499.023 | | Etotal =-10664.532 grad(E)=35.054 E(BOND)=2721.505 E(ANGL)=2420.401 | | E(DIHE)=1940.472 E(IMPR)=213.341 E(VDW )=525.697 E(ELEC)=-18589.549 | | E(HARM)=0.000 E(CDIH)=25.489 E(NCS )=0.000 E(NOE )=78.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.819 E(kin)=52.554 temperature=3.012 | | Etotal =86.551 grad(E)=0.321 E(BOND)=65.480 E(ANGL)=39.894 | | E(DIHE)=19.222 E(IMPR)=5.201 E(VDW )=31.894 E(ELEC)=44.748 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=5.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1445.087 E(kin)=8739.458 temperature=500.842 | | Etotal =-10184.544 grad(E)=35.687 E(BOND)=2807.614 E(ANGL)=2442.993 | | E(DIHE)=2025.194 E(IMPR)=208.982 E(VDW )=673.236 E(ELEC)=-18447.289 | | E(HARM)=0.000 E(CDIH)=25.941 E(NCS )=0.000 E(NOE )=78.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=473.987 E(kin)=68.190 temperature=3.908 | | Etotal =471.147 grad(E)=0.594 E(BOND)=106.155 E(ANGL)=55.034 | | E(DIHE)=142.759 E(IMPR)=15.142 E(VDW )=143.313 E(ELEC)=265.529 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=11.672 | | 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 632804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2099.820 E(kin)=8820.305 temperature=505.475 | | Etotal =-10920.125 grad(E)=34.576 E(BOND)=2738.196 E(ANGL)=2310.944 | | E(DIHE)=1969.558 E(IMPR)=207.652 E(VDW )=558.160 E(ELEC)=-18805.792 | | E(HARM)=0.000 E(CDIH)=23.121 E(NCS )=0.000 E(NOE )=78.036 | | 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)=-1971.031 E(kin)=8753.453 temperature=501.644 | | Etotal =-10724.485 grad(E)=35.133 E(BOND)=2726.241 E(ANGL)=2379.626 | | E(DIHE)=1968.410 E(IMPR)=212.758 E(VDW )=570.491 E(ELEC)=-18678.610 | | E(HARM)=0.000 E(CDIH)=23.144 E(NCS )=0.000 E(NOE )=73.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.660 E(kin)=51.398 temperature=2.946 | | Etotal =92.630 grad(E)=0.382 E(BOND)=64.249 E(ANGL)=49.710 | | E(DIHE)=14.996 E(IMPR)=8.713 E(VDW )=17.866 E(ELEC)=64.860 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=7.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1488.915 E(kin)=8740.624 temperature=500.909 | | Etotal =-10229.539 grad(E)=35.640 E(BOND)=2800.833 E(ANGL)=2437.713 | | E(DIHE)=2020.462 E(IMPR)=209.297 E(VDW )=664.674 E(ELEC)=-18466.566 | | E(HARM)=0.000 E(CDIH)=25.708 E(NCS )=0.000 E(NOE )=78.340 | | 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 600 steps ----------------------- | E(kin)+E(total)=476.970 E(kin)=67.064 temperature=3.843 | | Etotal =475.885 grad(E)=0.599 E(BOND)=105.734 E(ANGL)=57.350 | | E(DIHE)=137.647 E(IMPR)=14.751 E(VDW )=140.214 E(ELEC)=262.809 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=11.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2255.748 E(kin)=8728.630 temperature=500.222 | | Etotal =-10984.378 grad(E)=34.854 E(BOND)=2638.294 E(ANGL)=2356.997 | | E(DIHE)=1916.068 E(IMPR)=208.217 E(VDW )=461.733 E(ELEC)=-18664.816 | | E(HARM)=0.000 E(CDIH)=24.838 E(NCS )=0.000 E(NOE )=74.291 | | 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)=-2170.133 E(kin)=8743.503 temperature=501.074 | | Etotal =-10913.636 grad(E)=34.987 E(BOND)=2700.803 E(ANGL)=2358.090 | | E(DIHE)=1940.305 E(IMPR)=202.671 E(VDW )=534.079 E(ELEC)=-18749.930 | | E(HARM)=0.000 E(CDIH)=24.676 E(NCS )=0.000 E(NOE )=75.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.510 E(kin)=58.108 temperature=3.330 | | Etotal =80.743 grad(E)=0.329 E(BOND)=64.786 E(ANGL)=43.464 | | E(DIHE)=15.734 E(IMPR)=10.354 E(VDW )=73.211 E(ELEC)=59.188 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=9.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1541.317 E(kin)=8740.845 temperature=500.922 | | Etotal =-10282.162 grad(E)=35.590 E(BOND)=2793.138 E(ANGL)=2431.588 | | E(DIHE)=2014.296 E(IMPR)=208.787 E(VDW )=654.628 E(ELEC)=-18488.363 | | E(HARM)=0.000 E(CDIH)=25.629 E(NCS )=0.000 E(NOE )=78.135 | | 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 650 steps ----------------------- | E(kin)+E(total)=493.158 E(kin)=66.422 temperature=3.807 | | Etotal =492.725 grad(E)=0.608 E(BOND)=106.550 E(ANGL)=60.262 | | E(DIHE)=134.032 E(IMPR)=14.568 E(VDW )=140.609 E(ELEC)=264.057 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=11.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2225.992 E(kin)=8693.226 temperature=498.193 | | Etotal =-10919.218 grad(E)=35.035 E(BOND)=2655.106 E(ANGL)=2469.473 | | E(DIHE)=1932.938 E(IMPR)=218.944 E(VDW )=661.704 E(ELEC)=-18951.275 | | E(HARM)=0.000 E(CDIH)=17.905 E(NCS )=0.000 E(NOE )=75.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2205.848 E(kin)=8721.482 temperature=499.812 | | Etotal =-10927.330 grad(E)=34.927 E(BOND)=2700.901 E(ANGL)=2421.169 | | E(DIHE)=1929.751 E(IMPR)=206.942 E(VDW )=581.875 E(ELEC)=-18862.327 | | E(HARM)=0.000 E(CDIH)=24.062 E(NCS )=0.000 E(NOE )=70.297 | | 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)=22.191 E(kin)=50.044 temperature=2.868 | | Etotal =49.925 grad(E)=0.283 E(BOND)=65.328 E(ANGL)=36.542 | | E(DIHE)=10.583 E(IMPR)=5.030 E(VDW )=53.302 E(ELEC)=113.077 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=6.514 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1588.783 E(kin)=8739.462 temperature=500.842 | | Etotal =-10328.246 grad(E)=35.543 E(BOND)=2786.550 E(ANGL)=2430.844 | | E(DIHE)=2008.257 E(IMPR)=208.655 E(VDW )=649.432 E(ELEC)=-18515.075 | | E(HARM)=0.000 E(CDIH)=25.517 E(NCS )=0.000 E(NOE )=77.575 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=505.132 E(kin)=65.578 temperature=3.758 | | Etotal =503.212 grad(E)=0.615 E(BOND)=106.823 E(ANGL)=58.946 | | E(DIHE)=131.010 E(IMPR)=14.110 E(VDW )=137.524 E(ELEC)=273.742 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=11.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2462.490 E(kin)=8804.360 temperature=504.562 | | Etotal =-11266.850 grad(E)=34.608 E(BOND)=2620.402 E(ANGL)=2338.139 | | E(DIHE)=1928.245 E(IMPR)=203.189 E(VDW )=553.952 E(ELEC)=-19003.960 | | E(HARM)=0.000 E(CDIH)=26.431 E(NCS )=0.000 E(NOE )=66.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2337.433 E(kin)=8756.147 temperature=501.799 | | Etotal =-11093.580 grad(E)=34.740 E(BOND)=2682.879 E(ANGL)=2395.943 | | E(DIHE)=1920.321 E(IMPR)=211.411 E(VDW )=613.649 E(ELEC)=-19013.470 | | E(HARM)=0.000 E(CDIH)=25.110 E(NCS )=0.000 E(NOE )=70.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.080 E(kin)=42.813 temperature=2.454 | | Etotal =100.048 grad(E)=0.280 E(BOND)=64.133 E(ANGL)=52.346 | | E(DIHE)=10.849 E(IMPR)=6.847 E(VDW )=54.705 E(ELEC)=60.193 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=9.247 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1638.693 E(kin)=8740.575 temperature=500.906 | | Etotal =-10379.268 grad(E)=35.489 E(BOND)=2779.639 E(ANGL)=2428.517 | | E(DIHE)=2002.394 E(IMPR)=208.839 E(VDW )=647.046 E(ELEC)=-18548.301 | | E(HARM)=0.000 E(CDIH)=25.490 E(NCS )=0.000 E(NOE )=77.108 | | 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 750 steps ----------------------- | E(kin)+E(total)=522.999 E(kin)=64.446 temperature=3.693 | | Etotal =522.928 grad(E)=0.631 E(BOND)=107.673 E(ANGL)=59.173 | | E(DIHE)=128.485 E(IMPR)=13.763 E(VDW )=133.907 E(ELEC)=292.637 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=11.285 | | 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 666960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2287.435 E(kin)=8740.766 temperature=500.917 | | Etotal =-11028.200 grad(E)=34.504 E(BOND)=2601.661 E(ANGL)=2379.800 | | E(DIHE)=1927.888 E(IMPR)=209.613 E(VDW )=574.045 E(ELEC)=-18829.632 | | E(HARM)=0.000 E(CDIH)=29.326 E(NCS )=0.000 E(NOE )=79.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2389.124 E(kin)=8700.824 temperature=498.628 | | Etotal =-11089.949 grad(E)=34.722 E(BOND)=2678.396 E(ANGL)=2351.381 | | E(DIHE)=1924.741 E(IMPR)=211.862 E(VDW )=550.588 E(ELEC)=-18911.314 | | E(HARM)=0.000 E(CDIH)=22.516 E(NCS )=0.000 E(NOE )=81.882 | | 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)=72.334 E(kin)=43.116 temperature=2.471 | | Etotal =83.576 grad(E)=0.208 E(BOND)=58.291 E(ANGL)=30.954 | | E(DIHE)=10.322 E(IMPR)=6.575 E(VDW )=52.805 E(ELEC)=92.327 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=14.274 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1685.595 E(kin)=8738.090 temperature=500.764 | | Etotal =-10423.685 grad(E)=35.441 E(BOND)=2773.311 E(ANGL)=2423.696 | | E(DIHE)=1997.541 E(IMPR)=209.028 E(VDW )=641.018 E(ELEC)=-18570.989 | | E(HARM)=0.000 E(CDIH)=25.304 E(NCS )=0.000 E(NOE )=77.407 | | 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 800 steps ----------------------- | E(kin)+E(total)=538.290 E(kin)=64.051 temperature=3.671 | | Etotal =535.157 grad(E)=0.641 E(BOND)=108.082 E(ANGL)=60.755 | | E(DIHE)=125.843 E(IMPR)=13.447 E(VDW )=132.400 E(ELEC)=297.554 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=11.552 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2356.900 E(kin)=8679.775 temperature=497.422 | | Etotal =-11036.675 grad(E)=34.858 E(BOND)=2652.941 E(ANGL)=2471.266 | | E(DIHE)=1887.344 E(IMPR)=208.513 E(VDW )=480.423 E(ELEC)=-18818.508 | | E(HARM)=0.000 E(CDIH)=22.631 E(NCS )=0.000 E(NOE )=58.715 | | 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)=-2355.584 E(kin)=8732.988 temperature=500.471 | | Etotal =-11088.573 grad(E)=34.678 E(BOND)=2673.234 E(ANGL)=2370.390 | | E(DIHE)=1916.197 E(IMPR)=216.533 E(VDW )=512.874 E(ELEC)=-18876.601 | | E(HARM)=0.000 E(CDIH)=23.689 E(NCS )=0.000 E(NOE )=75.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.992 E(kin)=58.131 temperature=3.331 | | Etotal =73.786 grad(E)=0.231 E(BOND)=55.317 E(ANGL)=40.488 | | E(DIHE)=18.691 E(IMPR)=7.778 E(VDW )=32.116 E(ELEC)=39.780 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=9.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1725.006 E(kin)=8737.790 temperature=500.747 | | Etotal =-10462.796 grad(E)=35.396 E(BOND)=2767.424 E(ANGL)=2420.560 | | E(DIHE)=1992.756 E(IMPR)=209.469 E(VDW )=633.480 E(ELEC)=-18588.967 | | E(HARM)=0.000 E(CDIH)=25.209 E(NCS )=0.000 E(NOE )=77.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=545.675 E(kin)=63.729 temperature=3.652 | | Etotal =542.533 grad(E)=0.649 E(BOND)=108.301 E(ANGL)=61.055 | | E(DIHE)=123.660 E(IMPR)=13.299 E(VDW )=132.168 E(ELEC)=297.648 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=11.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2425.246 E(kin)=8791.074 temperature=503.800 | | Etotal =-11216.320 grad(E)=34.707 E(BOND)=2559.190 E(ANGL)=2446.792 | | E(DIHE)=1896.804 E(IMPR)=211.250 E(VDW )=601.587 E(ELEC)=-19052.007 | | E(HARM)=0.000 E(CDIH)=27.208 E(NCS )=0.000 E(NOE )=92.855 | | 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)=-2406.739 E(kin)=8736.788 temperature=500.689 | | Etotal =-11143.527 grad(E)=34.621 E(BOND)=2663.622 E(ANGL)=2397.237 | | E(DIHE)=1907.215 E(IMPR)=217.190 E(VDW )=539.236 E(ELEC)=-18960.873 | | E(HARM)=0.000 E(CDIH)=23.881 E(NCS )=0.000 E(NOE )=68.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.339 E(kin)=51.581 temperature=2.956 | | Etotal =51.705 grad(E)=0.225 E(BOND)=61.899 E(ANGL)=29.359 | | E(DIHE)=14.414 E(IMPR)=7.102 E(VDW )=43.213 E(ELEC)=70.490 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1762.880 E(kin)=8737.734 temperature=500.743 | | Etotal =-10500.615 grad(E)=35.353 E(BOND)=2761.657 E(ANGL)=2419.265 | | E(DIHE)=1988.004 E(IMPR)=209.898 E(VDW )=628.244 E(ELEC)=-18609.628 | | E(HARM)=0.000 E(CDIH)=25.135 E(NCS )=0.000 E(NOE )=76.810 | | 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 900 steps ----------------------- | E(kin)+E(total)=552.845 E(kin)=63.116 temperature=3.617 | | Etotal =549.956 grad(E)=0.658 E(BOND)=108.884 E(ANGL)=59.976 | | E(DIHE)=121.810 E(IMPR)=13.152 E(VDW )=130.644 E(ELEC)=302.003 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=11.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2476.405 E(kin)=8645.555 temperature=495.461 | | Etotal =-11121.960 grad(E)=34.889 E(BOND)=2652.616 E(ANGL)=2377.384 | | E(DIHE)=1889.422 E(IMPR)=217.944 E(VDW )=492.023 E(ELEC)=-18837.948 | | E(HARM)=0.000 E(CDIH)=20.646 E(NCS )=0.000 E(NOE )=65.952 | | 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)=-2453.610 E(kin)=8727.411 temperature=500.152 | | Etotal =-11181.021 grad(E)=34.568 E(BOND)=2654.651 E(ANGL)=2389.164 | | E(DIHE)=1881.233 E(IMPR)=211.795 E(VDW )=508.886 E(ELEC)=-18917.270 | | E(HARM)=0.000 E(CDIH)=22.238 E(NCS )=0.000 E(NOE )=68.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.339 E(kin)=45.052 temperature=2.582 | | Etotal =46.025 grad(E)=0.185 E(BOND)=51.277 E(ANGL)=42.707 | | E(DIHE)=10.561 E(IMPR)=4.864 E(VDW )=37.055 E(ELEC)=73.023 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=14.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1799.234 E(kin)=8737.191 temperature=500.712 | | Etotal =-10536.426 grad(E)=35.312 E(BOND)=2756.025 E(ANGL)=2417.680 | | E(DIHE)=1982.384 E(IMPR)=209.998 E(VDW )=621.962 E(ELEC)=-18625.820 | | E(HARM)=0.000 E(CDIH)=24.983 E(NCS )=0.000 E(NOE )=76.361 | | 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 950 steps ----------------------- | E(kin)+E(total)=559.784 E(kin)=62.339 temperature=3.573 | | Etotal =556.532 grad(E)=0.665 E(BOND)=109.275 E(ANGL)=59.573 | | E(DIHE)=120.959 E(IMPR)=12.856 E(VDW )=130.200 E(ELEC)=302.333 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=11.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2479.007 E(kin)=8753.193 temperature=501.629 | | Etotal =-11232.201 grad(E)=34.590 E(BOND)=2621.792 E(ANGL)=2390.783 | | E(DIHE)=1908.979 E(IMPR)=218.057 E(VDW )=453.123 E(ELEC)=-18909.153 | | E(HARM)=0.000 E(CDIH)=20.023 E(NCS )=0.000 E(NOE )=64.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2432.751 E(kin)=8727.069 temperature=500.132 | | Etotal =-11159.820 grad(E)=34.691 E(BOND)=2674.128 E(ANGL)=2380.970 | | E(DIHE)=1892.839 E(IMPR)=212.784 E(VDW )=492.503 E(ELEC)=-18913.762 | | E(HARM)=0.000 E(CDIH)=18.899 E(NCS )=0.000 E(NOE )=81.820 | | 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)=29.367 E(kin)=43.695 temperature=2.504 | | Etotal =52.207 grad(E)=0.227 E(BOND)=65.593 E(ANGL)=33.334 | | E(DIHE)=12.523 E(IMPR)=3.624 E(VDW )=36.415 E(ELEC)=35.169 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=9.305 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1830.910 E(kin)=8736.685 temperature=500.683 | | Etotal =-10567.595 grad(E)=35.281 E(BOND)=2751.931 E(ANGL)=2415.845 | | E(DIHE)=1977.907 E(IMPR)=210.137 E(VDW )=615.489 E(ELEC)=-18640.217 | | E(HARM)=0.000 E(CDIH)=24.678 E(NCS )=0.000 E(NOE )=76.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=562.847 E(kin)=61.580 temperature=3.529 | | Etotal =559.319 grad(E)=0.664 E(BOND)=108.985 E(ANGL)=59.085 | | E(DIHE)=119.534 E(IMPR)=12.572 E(VDW )=130.257 E(ELEC)=301.388 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=11.688 | | 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 690664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2601.647 E(kin)=8700.838 temperature=498.629 | | Etotal =-11302.485 grad(E)=34.636 E(BOND)=2647.102 E(ANGL)=2332.337 | | E(DIHE)=1903.754 E(IMPR)=210.142 E(VDW )=489.231 E(ELEC)=-18961.376 | | E(HARM)=0.000 E(CDIH)=19.970 E(NCS )=0.000 E(NOE )=56.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2546.253 E(kin)=8738.881 temperature=500.809 | | Etotal =-11285.134 grad(E)=34.592 E(BOND)=2665.684 E(ANGL)=2358.005 | | E(DIHE)=1897.804 E(IMPR)=209.150 E(VDW )=486.419 E(ELEC)=-18997.583 | | E(HARM)=0.000 E(CDIH)=22.912 E(NCS )=0.000 E(NOE )=72.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.567 E(kin)=34.189 temperature=1.959 | | Etotal =37.300 grad(E)=0.145 E(BOND)=47.628 E(ANGL)=40.344 | | E(DIHE)=11.326 E(IMPR)=4.268 E(VDW )=23.234 E(ELEC)=44.027 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=7.068 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1864.974 E(kin)=8736.790 temperature=500.689 | | Etotal =-10601.764 grad(E)=35.248 E(BOND)=2747.824 E(ANGL)=2413.091 | | E(DIHE)=1974.093 E(IMPR)=210.090 E(VDW )=609.343 E(ELEC)=-18657.234 | | E(HARM)=0.000 E(CDIH)=24.594 E(NCS )=0.000 E(NOE )=76.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=570.044 E(kin)=60.559 temperature=3.471 | | Etotal =566.883 grad(E)=0.665 E(BOND)=108.432 E(ANGL)=59.616 | | E(DIHE)=117.919 E(IMPR)=12.306 E(VDW )=130.154 E(ELEC)=303.963 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=11.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2543.889 E(kin)=8656.475 temperature=496.087 | | Etotal =-11200.364 grad(E)=34.756 E(BOND)=2646.030 E(ANGL)=2383.215 | | E(DIHE)=1908.090 E(IMPR)=200.135 E(VDW )=466.046 E(ELEC)=-18899.594 | | E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=74.602 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2548.015 E(kin)=8716.982 temperature=499.554 | | Etotal =-11264.997 grad(E)=34.583 E(BOND)=2655.731 E(ANGL)=2335.800 | | E(DIHE)=1914.098 E(IMPR)=201.174 E(VDW )=494.574 E(ELEC)=-18952.770 | | E(HARM)=0.000 E(CDIH)=21.776 E(NCS )=0.000 E(NOE )=64.620 | | 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)=29.793 E(kin)=47.370 temperature=2.715 | | Etotal =50.900 grad(E)=0.256 E(BOND)=55.592 E(ANGL)=38.734 | | E(DIHE)=14.194 E(IMPR)=4.591 E(VDW )=24.107 E(ELEC)=46.946 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=10.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1896.022 E(kin)=8735.889 temperature=500.638 | | Etotal =-10631.911 grad(E)=35.218 E(BOND)=2743.638 E(ANGL)=2409.577 | | E(DIHE)=1971.366 E(IMPR)=209.685 E(VDW )=604.126 E(ELEC)=-18670.668 | | E(HARM)=0.000 E(CDIH)=24.466 E(NCS )=0.000 E(NOE )=75.899 | | 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 1100 steps ----------------------- | E(kin)+E(total)=574.858 E(kin)=60.164 temperature=3.448 | | Etotal =570.923 grad(E)=0.667 E(BOND)=108.312 E(ANGL)=60.991 | | E(DIHE)=115.924 E(IMPR)=12.205 E(VDW )=129.491 E(ELEC)=303.453 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=11.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2601.450 E(kin)=8660.078 temperature=496.293 | | Etotal =-11261.527 grad(E)=34.560 E(BOND)=2687.493 E(ANGL)=2431.043 | | E(DIHE)=1889.506 E(IMPR)=207.621 E(VDW )=439.758 E(ELEC)=-19002.251 | | E(HARM)=0.000 E(CDIH)=24.692 E(NCS )=0.000 E(NOE )=60.609 | | 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)=-2519.490 E(kin)=8731.502 temperature=500.386 | | Etotal =-11250.992 grad(E)=34.608 E(BOND)=2658.060 E(ANGL)=2377.439 | | E(DIHE)=1898.801 E(IMPR)=205.469 E(VDW )=505.048 E(ELEC)=-18989.110 | | E(HARM)=0.000 E(CDIH)=22.468 E(NCS )=0.000 E(NOE )=70.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.639 E(kin)=48.760 temperature=2.794 | | Etotal =69.900 grad(E)=0.180 E(BOND)=56.157 E(ANGL)=41.610 | | E(DIHE)=13.487 E(IMPR)=4.922 E(VDW )=22.126 E(ELEC)=58.979 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=10.615 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1923.129 E(kin)=8735.698 temperature=500.627 | | Etotal =-10658.827 grad(E)=35.191 E(BOND)=2739.917 E(ANGL)=2408.180 | | E(DIHE)=1968.211 E(IMPR)=209.502 E(VDW )=599.818 E(ELEC)=-18684.513 | | E(HARM)=0.000 E(CDIH)=24.379 E(NCS )=0.000 E(NOE )=75.679 | | 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 1150 steps ----------------------- | E(kin)+E(total)=576.517 E(kin)=59.721 temperature=3.422 | | Etotal =572.654 grad(E)=0.665 E(BOND)=107.996 E(ANGL)=60.633 | | E(DIHE)=114.372 E(IMPR)=12.011 E(VDW )=128.330 E(ELEC)=304.054 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=11.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2470.148 E(kin)=8706.233 temperature=498.938 | | Etotal =-11176.381 grad(E)=34.593 E(BOND)=2680.703 E(ANGL)=2437.747 | | E(DIHE)=1877.719 E(IMPR)=211.716 E(VDW )=363.154 E(ELEC)=-18856.058 | | E(HARM)=0.000 E(CDIH)=22.913 E(NCS )=0.000 E(NOE )=85.726 | | 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)=-2514.388 E(kin)=8710.333 temperature=499.173 | | Etotal =-11224.721 grad(E)=34.560 E(BOND)=2657.738 E(ANGL)=2375.874 | | E(DIHE)=1882.455 E(IMPR)=212.180 E(VDW )=431.520 E(ELEC)=-18886.244 | | E(HARM)=0.000 E(CDIH)=24.970 E(NCS )=0.000 E(NOE )=76.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.499 E(kin)=41.640 temperature=2.386 | | Etotal =49.813 grad(E)=0.239 E(BOND)=41.334 E(ANGL)=39.242 | | E(DIHE)=10.994 E(IMPR)=6.519 E(VDW )=21.188 E(ELEC)=49.431 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=8.783 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1947.765 E(kin)=8734.642 temperature=500.566 | | Etotal =-10682.406 grad(E)=35.165 E(BOND)=2736.493 E(ANGL)=2406.834 | | E(DIHE)=1964.638 E(IMPR)=209.613 E(VDW )=592.806 E(ELEC)=-18692.918 | | E(HARM)=0.000 E(CDIH)=24.404 E(NCS )=0.000 E(NOE )=75.725 | | 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 1200 steps ----------------------- | E(kin)+E(total)=576.661 E(kin)=59.295 temperature=3.398 | | Etotal =571.978 grad(E)=0.665 E(BOND)=107.322 E(ANGL)=60.242 | | E(DIHE)=113.290 E(IMPR)=11.846 E(VDW )=130.123 E(ELEC)=300.538 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=11.634 | | 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 693869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2443.075 E(kin)=8767.162 temperature=502.430 | | Etotal =-11210.238 grad(E)=34.318 E(BOND)=2621.912 E(ANGL)=2394.812 | | E(DIHE)=1898.216 E(IMPR)=196.948 E(VDW )=348.757 E(ELEC)=-18767.095 | | E(HARM)=0.000 E(CDIH)=28.601 E(NCS )=0.000 E(NOE )=67.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2431.679 E(kin)=8721.982 temperature=499.841 | | Etotal =-11153.661 grad(E)=34.647 E(BOND)=2668.882 E(ANGL)=2401.397 | | E(DIHE)=1891.479 E(IMPR)=206.368 E(VDW )=364.422 E(ELEC)=-18790.066 | | E(HARM)=0.000 E(CDIH)=25.443 E(NCS )=0.000 E(NOE )=78.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.819 E(kin)=35.819 temperature=2.053 | | Etotal =38.582 grad(E)=0.249 E(BOND)=45.865 E(ANGL)=41.111 | | E(DIHE)=8.615 E(IMPR)=7.293 E(VDW )=22.167 E(ELEC)=35.781 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=7.931 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1967.121 E(kin)=8734.135 temperature=500.537 | | Etotal =-10701.256 grad(E)=35.144 E(BOND)=2733.788 E(ANGL)=2406.616 | | E(DIHE)=1961.711 E(IMPR)=209.484 E(VDW )=583.671 E(ELEC)=-18696.804 | | E(HARM)=0.000 E(CDIH)=24.445 E(NCS )=0.000 E(NOE )=75.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=572.924 E(kin)=58.589 temperature=3.358 | | Etotal =568.032 grad(E)=0.661 E(BOND)=106.381 E(ANGL)=59.604 | | E(DIHE)=111.936 E(IMPR)=11.715 E(VDW )=135.194 E(ELEC)=295.168 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=11.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2317.484 E(kin)=8734.435 temperature=500.554 | | Etotal =-11051.920 grad(E)=34.489 E(BOND)=2658.272 E(ANGL)=2397.314 | | E(DIHE)=1895.556 E(IMPR)=204.883 E(VDW )=352.273 E(ELEC)=-18645.233 | | E(HARM)=0.000 E(CDIH)=19.628 E(NCS )=0.000 E(NOE )=65.387 | | 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)=-2392.992 E(kin)=8708.578 temperature=499.073 | | Etotal =-11101.570 grad(E)=34.690 E(BOND)=2670.269 E(ANGL)=2382.043 | | E(DIHE)=1889.415 E(IMPR)=208.873 E(VDW )=359.765 E(ELEC)=-18694.769 | | E(HARM)=0.000 E(CDIH)=20.929 E(NCS )=0.000 E(NOE )=61.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.631 E(kin)=41.876 temperature=2.400 | | Etotal =70.324 grad(E)=0.254 E(BOND)=53.161 E(ANGL)=41.769 | | E(DIHE)=10.782 E(IMPR)=9.861 E(VDW )=9.997 E(ELEC)=62.141 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=7.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1983.501 E(kin)=8733.152 temperature=500.481 | | Etotal =-10716.653 grad(E)=35.127 E(BOND)=2731.345 E(ANGL)=2405.671 | | E(DIHE)=1958.931 E(IMPR)=209.460 E(VDW )=575.059 E(ELEC)=-18696.726 | | E(HARM)=0.000 E(CDIH)=24.310 E(NCS )=0.000 E(NOE )=75.297 | | 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 1300 steps ----------------------- | E(kin)+E(total)=567.838 E(kin)=58.243 temperature=3.338 | | Etotal =562.465 grad(E)=0.656 E(BOND)=105.544 E(ANGL)=59.207 | | E(DIHE)=110.659 E(IMPR)=11.650 E(VDW )=139.400 E(ELEC)=289.693 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=11.692 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2407.056 E(kin)=8652.491 temperature=495.858 | | Etotal =-11059.547 grad(E)=34.795 E(BOND)=2703.474 E(ANGL)=2360.016 | | E(DIHE)=1871.131 E(IMPR)=193.694 E(VDW )=383.328 E(ELEC)=-18660.768 | | E(HARM)=0.000 E(CDIH)=22.834 E(NCS )=0.000 E(NOE )=66.745 | | 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)=-2351.224 E(kin)=8733.754 temperature=500.515 | | Etotal =-11084.978 grad(E)=34.834 E(BOND)=2674.579 E(ANGL)=2380.073 | | E(DIHE)=1886.301 E(IMPR)=198.157 E(VDW )=362.303 E(ELEC)=-18688.527 | | E(HARM)=0.000 E(CDIH)=24.506 E(NCS )=0.000 E(NOE )=77.630 | | 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)=39.235 E(kin)=54.850 temperature=3.143 | | Etotal =62.786 grad(E)=0.228 E(BOND)=44.841 E(ANGL)=54.637 | | E(DIHE)=17.418 E(IMPR)=6.168 E(VDW )=20.501 E(ELEC)=35.327 | | E(HARM)=0.000 E(CDIH)=6.437 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1997.120 E(kin)=8733.175 temperature=500.482 | | Etotal =-10730.295 grad(E)=35.116 E(BOND)=2729.243 E(ANGL)=2404.723 | | E(DIHE)=1956.241 E(IMPR)=209.041 E(VDW )=567.179 E(ELEC)=-18696.422 | | E(HARM)=0.000 E(CDIH)=24.317 E(NCS )=0.000 E(NOE )=75.383 | | 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 1350 steps ----------------------- | E(kin)+E(total)=561.585 E(kin)=58.121 temperature=3.331 | | Etotal =556.448 grad(E)=0.648 E(BOND)=104.482 E(ANGL)=59.241 | | E(DIHE)=109.505 E(IMPR)=11.690 E(VDW )=142.627 E(ELEC)=284.363 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=11.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2340.357 E(kin)=8695.037 temperature=498.296 | | Etotal =-11035.394 grad(E)=34.595 E(BOND)=2671.495 E(ANGL)=2359.837 | | E(DIHE)=1897.112 E(IMPR)=212.967 E(VDW )=331.966 E(ELEC)=-18611.452 | | E(HARM)=0.000 E(CDIH)=19.401 E(NCS )=0.000 E(NOE )=83.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2373.167 E(kin)=8717.736 temperature=499.597 | | Etotal =-11090.903 grad(E)=34.841 E(BOND)=2670.984 E(ANGL)=2369.375 | | E(DIHE)=1871.280 E(IMPR)=209.241 E(VDW )=357.391 E(ELEC)=-18663.943 | | E(HARM)=0.000 E(CDIH)=24.310 E(NCS )=0.000 E(NOE )=70.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.256 E(kin)=47.908 temperature=2.746 | | Etotal =51.496 grad(E)=0.257 E(BOND)=44.891 E(ANGL)=46.201 | | E(DIHE)=15.463 E(IMPR)=7.998 E(VDW )=19.821 E(ELEC)=35.779 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=8.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2010.551 E(kin)=8732.623 temperature=500.451 | | Etotal =-10743.174 grad(E)=35.106 E(BOND)=2727.162 E(ANGL)=2403.461 | | E(DIHE)=1953.206 E(IMPR)=209.049 E(VDW )=559.687 E(ELEC)=-18695.262 | | E(HARM)=0.000 E(CDIH)=24.317 E(NCS )=0.000 E(NOE )=75.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=555.875 E(kin)=57.859 temperature=3.316 | | Etotal =550.589 grad(E)=0.640 E(BOND)=103.515 E(ANGL)=59.190 | | E(DIHE)=108.721 E(IMPR)=11.578 E(VDW )=145.416 E(ELEC)=279.386 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=11.602 | | 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 691365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2424.859 E(kin)=8728.022 temperature=500.187 | | Etotal =-11152.881 grad(E)=35.025 E(BOND)=2656.018 E(ANGL)=2368.348 | | E(DIHE)=1877.169 E(IMPR)=189.641 E(VDW )=338.591 E(ELEC)=-18672.283 | | E(HARM)=0.000 E(CDIH)=14.256 E(NCS )=0.000 E(NOE )=75.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2374.536 E(kin)=8738.481 temperature=500.786 | | Etotal =-11113.017 grad(E)=34.803 E(BOND)=2662.274 E(ANGL)=2386.774 | | E(DIHE)=1883.465 E(IMPR)=199.957 E(VDW )=344.290 E(ELEC)=-18691.349 | | E(HARM)=0.000 E(CDIH)=21.575 E(NCS )=0.000 E(NOE )=79.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.308 E(kin)=43.123 temperature=2.471 | | Etotal =69.114 grad(E)=0.238 E(BOND)=40.327 E(ANGL)=34.789 | | E(DIHE)=9.052 E(IMPR)=11.673 E(VDW )=31.537 E(ELEC)=63.418 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=9.575 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2023.102 E(kin)=8732.825 temperature=500.462 | | Etotal =-10755.927 grad(E)=35.096 E(BOND)=2724.925 E(ANGL)=2402.885 | | E(DIHE)=1950.801 E(IMPR)=208.735 E(VDW )=552.259 E(ELEC)=-18695.128 | | E(HARM)=0.000 E(CDIH)=24.223 E(NCS )=0.000 E(NOE )=75.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=550.326 E(kin)=57.423 temperature=3.291 | | Etotal =545.357 grad(E)=0.633 E(BOND)=102.675 E(ANGL)=58.597 | | E(DIHE)=107.598 E(IMPR)=11.700 E(VDW )=148.309 E(ELEC)=274.780 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=11.571 | | 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 690492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2376.492 E(kin)=8760.543 temperature=502.051 | | Etotal =-11137.036 grad(E)=34.834 E(BOND)=2650.943 E(ANGL)=2383.226 | | E(DIHE)=1865.880 E(IMPR)=203.928 E(VDW )=264.873 E(ELEC)=-18593.660 | | E(HARM)=0.000 E(CDIH)=20.152 E(NCS )=0.000 E(NOE )=67.623 | | 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)=-2405.390 E(kin)=8718.952 temperature=499.667 | | Etotal =-11124.343 grad(E)=34.690 E(BOND)=2658.059 E(ANGL)=2390.350 | | E(DIHE)=1862.284 E(IMPR)=201.596 E(VDW )=333.352 E(ELEC)=-18672.149 | | E(HARM)=0.000 E(CDIH)=21.730 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.588 E(kin)=51.487 temperature=2.951 | | Etotal =56.675 grad(E)=0.256 E(BOND)=34.376 E(ANGL)=34.344 | | E(DIHE)=8.994 E(IMPR)=5.696 E(VDW )=65.992 E(ELEC)=58.177 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2035.845 E(kin)=8732.363 temperature=500.436 | | Etotal =-10768.207 grad(E)=35.082 E(BOND)=2722.696 E(ANGL)=2402.468 | | E(DIHE)=1947.851 E(IMPR)=208.497 E(VDW )=544.962 E(ELEC)=-18694.362 | | E(HARM)=0.000 E(CDIH)=24.140 E(NCS )=0.000 E(NOE )=75.541 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=545.441 E(kin)=57.290 temperature=3.283 | | Etotal =540.353 grad(E)=0.628 E(BOND)=101.854 E(ANGL)=57.996 | | E(DIHE)=106.989 E(IMPR)=11.621 E(VDW )=151.498 E(ELEC)=270.401 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=11.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2443.598 E(kin)=8758.207 temperature=501.917 | | Etotal =-11201.806 grad(E)=34.653 E(BOND)=2635.241 E(ANGL)=2449.247 | | E(DIHE)=1881.565 E(IMPR)=209.508 E(VDW )=234.151 E(ELEC)=-18710.663 | | E(HARM)=0.000 E(CDIH)=19.706 E(NCS )=0.000 E(NOE )=79.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2387.232 E(kin)=8732.191 temperature=500.426 | | Etotal =-11119.422 grad(E)=34.851 E(BOND)=2668.883 E(ANGL)=2381.989 | | E(DIHE)=1879.596 E(IMPR)=200.268 E(VDW )=294.034 E(ELEC)=-18645.293 | | E(HARM)=0.000 E(CDIH)=23.374 E(NCS )=0.000 E(NOE )=77.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.117 E(kin)=33.428 temperature=1.916 | | Etotal =46.889 grad(E)=0.172 E(BOND)=45.053 E(ANGL)=41.636 | | E(DIHE)=9.600 E(IMPR)=4.497 E(VDW )=35.198 E(ELEC)=46.714 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=7.061 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2047.180 E(kin)=8732.357 temperature=500.435 | | Etotal =-10779.537 grad(E)=35.075 E(BOND)=2720.960 E(ANGL)=2401.807 | | E(DIHE)=1945.649 E(IMPR)=208.232 E(VDW )=536.868 E(ELEC)=-18692.779 | | E(HARM)=0.000 E(CDIH)=24.115 E(NCS )=0.000 E(NOE )=75.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=540.175 E(kin)=56.677 temperature=3.248 | | Etotal =535.242 grad(E)=0.620 E(BOND)=100.972 E(ANGL)=57.655 | | E(DIHE)=105.952 E(IMPR)=11.552 E(VDW )=155.618 E(ELEC)=266.278 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=11.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2402.958 E(kin)=8696.201 temperature=498.363 | | Etotal =-11099.159 grad(E)=35.078 E(BOND)=2693.703 E(ANGL)=2447.137 | | E(DIHE)=1885.691 E(IMPR)=191.318 E(VDW )=336.921 E(ELEC)=-18729.787 | | E(HARM)=0.000 E(CDIH)=24.797 E(NCS )=0.000 E(NOE )=51.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2435.437 E(kin)=8718.894 temperature=499.664 | | Etotal =-11154.331 grad(E)=34.906 E(BOND)=2678.628 E(ANGL)=2365.249 | | E(DIHE)=1869.080 E(IMPR)=197.866 E(VDW )=379.288 E(ELEC)=-18739.699 | | E(HARM)=0.000 E(CDIH)=24.691 E(NCS )=0.000 E(NOE )=70.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.493 E(kin)=47.625 temperature=2.729 | | Etotal =52.811 grad(E)=0.233 E(BOND)=45.705 E(ANGL)=55.268 | | E(DIHE)=16.903 E(IMPR)=8.757 E(VDW )=48.683 E(ELEC)=43.313 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=8.144 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2059.313 E(kin)=8731.936 temperature=500.411 | | Etotal =-10791.249 grad(E)=35.070 E(BOND)=2719.637 E(ANGL)=2400.665 | | E(DIHE)=1943.256 E(IMPR)=207.908 E(VDW )=531.943 E(ELEC)=-18694.245 | | E(HARM)=0.000 E(CDIH)=24.133 E(NCS )=0.000 E(NOE )=75.454 | | 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 1600 steps ----------------------- | E(kin)+E(total)=535.964 E(kin)=56.465 temperature=3.236 | | Etotal =530.915 grad(E)=0.612 E(BOND)=99.982 E(ANGL)=57.932 | | E(DIHE)=105.173 E(IMPR)=11.616 E(VDW )=155.839 E(ELEC)=262.323 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=11.335 | | 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 688978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2330.056 E(kin)=8787.852 temperature=503.616 | | Etotal =-11117.909 grad(E)=34.903 E(BOND)=2632.941 E(ANGL)=2397.702 | | E(DIHE)=1872.648 E(IMPR)=204.004 E(VDW )=353.044 E(ELEC)=-18699.977 | | E(HARM)=0.000 E(CDIH)=29.565 E(NCS )=0.000 E(NOE )=92.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2436.167 E(kin)=8717.677 temperature=499.594 | | Etotal =-11153.844 grad(E)=34.877 E(BOND)=2672.607 E(ANGL)=2401.446 | | E(DIHE)=1871.752 E(IMPR)=195.397 E(VDW )=344.492 E(ELEC)=-18744.949 | | E(HARM)=0.000 E(CDIH)=24.713 E(NCS )=0.000 E(NOE )=80.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.230 E(kin)=67.213 temperature=3.852 | | Etotal =78.492 grad(E)=0.245 E(BOND)=44.618 E(ANGL)=44.336 | | E(DIHE)=8.624 E(IMPR)=12.172 E(VDW )=24.936 E(ELEC)=61.246 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=11.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2070.733 E(kin)=8731.504 temperature=500.386 | | Etotal =-10802.237 grad(E)=35.064 E(BOND)=2718.212 E(ANGL)=2400.688 | | E(DIHE)=1941.089 E(IMPR)=207.529 E(VDW )=526.263 E(ELEC)=-18695.781 | | E(HARM)=0.000 E(CDIH)=24.150 E(NCS )=0.000 E(NOE )=75.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=531.766 E(kin)=56.873 temperature=3.259 | | Etotal =526.668 grad(E)=0.606 E(BOND)=99.090 E(ANGL)=57.567 | | E(DIHE)=104.301 E(IMPR)=11.829 E(VDW )=156.848 E(ELEC)=258.684 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=11.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2304.446 E(kin)=8712.274 temperature=499.284 | | Etotal =-11016.719 grad(E)=35.062 E(BOND)=2711.785 E(ANGL)=2370.493 | | E(DIHE)=1848.565 E(IMPR)=200.092 E(VDW )=294.835 E(ELEC)=-18543.973 | | E(HARM)=0.000 E(CDIH)=20.759 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2363.081 E(kin)=8721.092 temperature=499.790 | | Etotal =-11084.173 grad(E)=34.923 E(BOND)=2671.766 E(ANGL)=2395.563 | | E(DIHE)=1862.543 E(IMPR)=198.521 E(VDW )=281.314 E(ELEC)=-18592.889 | | E(HARM)=0.000 E(CDIH)=25.499 E(NCS )=0.000 E(NOE )=73.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.913 E(kin)=59.992 temperature=3.438 | | Etotal =75.542 grad(E)=0.345 E(BOND)=54.101 E(ANGL)=34.629 | | E(DIHE)=9.357 E(IMPR)=5.898 E(VDW )=19.211 E(ELEC)=50.694 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=12.281 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2079.331 E(kin)=8731.198 temperature=500.369 | | Etotal =-10810.529 grad(E)=35.060 E(BOND)=2716.846 E(ANGL)=2400.537 | | E(DIHE)=1938.779 E(IMPR)=207.264 E(VDW )=519.059 E(ELEC)=-18692.755 | | E(HARM)=0.000 E(CDIH)=24.190 E(NCS )=0.000 E(NOE )=75.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=526.270 E(kin)=56.994 temperature=3.266 | | Etotal =521.208 grad(E)=0.600 E(BOND)=98.375 E(ANGL)=57.031 | | E(DIHE)=103.622 E(IMPR)=11.797 E(VDW )=160.004 E(ELEC)=255.591 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=11.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2315.180 E(kin)=8765.888 temperature=502.357 | | Etotal =-11081.068 grad(E)=34.667 E(BOND)=2627.437 E(ANGL)=2364.322 | | E(DIHE)=1845.185 E(IMPR)=194.264 E(VDW )=322.504 E(ELEC)=-18544.883 | | E(HARM)=0.000 E(CDIH)=19.692 E(NCS )=0.000 E(NOE )=90.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2322.076 E(kin)=8727.086 temperature=500.133 | | Etotal =-11049.162 grad(E)=34.868 E(BOND)=2664.981 E(ANGL)=2410.853 | | E(DIHE)=1847.348 E(IMPR)=202.566 E(VDW )=303.430 E(ELEC)=-18575.272 | | E(HARM)=0.000 E(CDIH)=24.464 E(NCS )=0.000 E(NOE )=72.468 | | 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)=22.417 E(kin)=45.490 temperature=2.607 | | Etotal =46.687 grad(E)=0.173 E(BOND)=43.678 E(ANGL)=32.702 | | E(DIHE)=5.517 E(IMPR)=5.846 E(VDW )=22.172 E(ELEC)=20.409 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=8.215 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2086.267 E(kin)=8731.081 temperature=500.362 | | Etotal =-10817.347 grad(E)=35.054 E(BOND)=2715.364 E(ANGL)=2400.832 | | E(DIHE)=1936.167 E(IMPR)=207.129 E(VDW )=512.898 E(ELEC)=-18689.399 | | E(HARM)=0.000 E(CDIH)=24.198 E(NCS )=0.000 E(NOE )=75.463 | | 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 1750 steps ----------------------- | E(kin)+E(total)=520.285 E(kin)=56.702 temperature=3.249 | | Etotal =515.305 grad(E)=0.593 E(BOND)=97.623 E(ANGL)=56.508 | | E(DIHE)=103.264 E(IMPR)=11.695 E(VDW )=161.785 E(ELEC)=252.696 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=11.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2368.830 E(kin)=8679.026 temperature=497.379 | | Etotal =-11047.856 grad(E)=35.018 E(BOND)=2708.766 E(ANGL)=2384.824 | | E(DIHE)=1875.465 E(IMPR)=189.163 E(VDW )=359.301 E(ELEC)=-18655.896 | | E(HARM)=0.000 E(CDIH)=21.592 E(NCS )=0.000 E(NOE )=68.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2362.233 E(kin)=8729.849 temperature=500.292 | | Etotal =-11092.082 grad(E)=34.783 E(BOND)=2659.752 E(ANGL)=2402.511 | | E(DIHE)=1873.104 E(IMPR)=191.971 E(VDW )=352.431 E(ELEC)=-18670.061 | | E(HARM)=0.000 E(CDIH)=21.602 E(NCS )=0.000 E(NOE )=76.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.685 E(kin)=38.212 temperature=2.190 | | Etotal =40.454 grad(E)=0.173 E(BOND)=44.485 E(ANGL)=30.765 | | E(DIHE)=9.976 E(IMPR)=7.624 E(VDW )=18.923 E(ELEC)=45.572 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=5.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2093.932 E(kin)=8731.046 temperature=500.360 | | Etotal =-10824.979 grad(E)=35.047 E(BOND)=2713.819 E(ANGL)=2400.879 | | E(DIHE)=1934.415 E(IMPR)=206.708 E(VDW )=508.440 E(ELEC)=-18688.861 | | E(HARM)=0.000 E(CDIH)=24.126 E(NCS )=0.000 E(NOE )=75.495 | | 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 1800 steps ----------------------- | E(kin)+E(total)=515.024 E(kin)=56.271 temperature=3.225 | | Etotal =510.144 grad(E)=0.587 E(BOND)=96.974 E(ANGL)=55.954 | | E(DIHE)=102.360 E(IMPR)=11.866 E(VDW )=161.718 E(ELEC)=249.298 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=11.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2435.149 E(kin)=8746.532 temperature=501.248 | | Etotal =-11181.682 grad(E)=34.728 E(BOND)=2674.837 E(ANGL)=2375.267 | | E(DIHE)=1871.256 E(IMPR)=196.292 E(VDW )=398.017 E(ELEC)=-18791.935 | | E(HARM)=0.000 E(CDIH)=32.655 E(NCS )=0.000 E(NOE )=61.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2384.093 E(kin)=8734.137 temperature=500.537 | | Etotal =-11118.230 grad(E)=34.797 E(BOND)=2670.633 E(ANGL)=2409.238 | | E(DIHE)=1872.571 E(IMPR)=195.503 E(VDW )=377.359 E(ELEC)=-18737.995 | | E(HARM)=0.000 E(CDIH)=22.180 E(NCS )=0.000 E(NOE )=72.279 | | 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)=25.418 E(kin)=40.353 temperature=2.313 | | Etotal =49.419 grad(E)=0.225 E(BOND)=45.476 E(ANGL)=28.159 | | E(DIHE)=6.464 E(IMPR)=5.100 E(VDW )=16.772 E(ELEC)=45.732 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=6.871 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2101.775 E(kin)=8731.130 temperature=500.365 | | Etotal =-10832.904 grad(E)=35.040 E(BOND)=2712.652 E(ANGL)=2401.105 | | E(DIHE)=1932.744 E(IMPR)=206.406 E(VDW )=504.898 E(ELEC)=-18690.189 | | E(HARM)=0.000 E(CDIH)=24.073 E(NCS )=0.000 E(NOE )=75.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=510.208 E(kin)=55.903 temperature=3.204 | | Etotal =505.510 grad(E)=0.582 E(BOND)=96.202 E(ANGL)=55.403 | | E(DIHE)=101.469 E(IMPR)=11.874 E(VDW )=160.951 E(ELEC)=246.150 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=11.134 | | 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 691713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2518.094 E(kin)=8798.091 temperature=504.202 | | Etotal =-11316.185 grad(E)=34.671 E(BOND)=2611.902 E(ANGL)=2340.313 | | E(DIHE)=1843.182 E(IMPR)=195.732 E(VDW )=282.420 E(ELEC)=-18674.653 | | E(HARM)=0.000 E(CDIH)=25.308 E(NCS )=0.000 E(NOE )=59.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2466.741 E(kin)=8736.959 temperature=500.699 | | Etotal =-11203.701 grad(E)=34.724 E(BOND)=2648.121 E(ANGL)=2366.638 | | E(DIHE)=1851.528 E(IMPR)=202.699 E(VDW )=336.553 E(ELEC)=-18711.459 | | E(HARM)=0.000 E(CDIH)=27.100 E(NCS )=0.000 E(NOE )=75.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.134 E(kin)=41.859 temperature=2.399 | | Etotal =50.722 grad(E)=0.214 E(BOND)=36.225 E(ANGL)=25.870 | | E(DIHE)=7.111 E(IMPR)=5.843 E(VDW )=46.252 E(ELEC)=45.898 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=8.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2111.379 E(kin)=8731.283 temperature=500.374 | | Etotal =-10842.662 grad(E)=35.031 E(BOND)=2710.954 E(ANGL)=2400.198 | | E(DIHE)=1930.607 E(IMPR)=206.308 E(VDW )=500.468 E(ELEC)=-18690.749 | | E(HARM)=0.000 E(CDIH)=24.153 E(NCS )=0.000 E(NOE )=75.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=506.842 E(kin)=55.586 temperature=3.186 | | Etotal =502.401 grad(E)=0.577 E(BOND)=95.669 E(ANGL)=55.107 | | E(DIHE)=100.972 E(IMPR)=11.770 E(VDW )=161.264 E(ELEC)=243.028 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=11.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2483.345 E(kin)=8763.137 temperature=502.199 | | Etotal =-11246.481 grad(E)=34.812 E(BOND)=2666.408 E(ANGL)=2330.112 | | E(DIHE)=1865.441 E(IMPR)=194.886 E(VDW )=297.626 E(ELEC)=-18709.670 | | E(HARM)=0.000 E(CDIH)=28.622 E(NCS )=0.000 E(NOE )=80.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2517.742 E(kin)=8720.086 temperature=499.732 | | Etotal =-11237.829 grad(E)=34.634 E(BOND)=2641.889 E(ANGL)=2370.425 | | E(DIHE)=1852.673 E(IMPR)=197.214 E(VDW )=246.748 E(ELEC)=-18650.107 | | E(HARM)=0.000 E(CDIH)=27.870 E(NCS )=0.000 E(NOE )=75.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.972 E(kin)=38.396 temperature=2.200 | | Etotal =42.714 grad(E)=0.180 E(BOND)=39.852 E(ANGL)=37.747 | | E(DIHE)=11.902 E(IMPR)=4.393 E(VDW )=41.228 E(ELEC)=41.768 | | E(HARM)=0.000 E(CDIH)=5.356 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2121.799 E(kin)=8730.996 temperature=500.357 | | Etotal =-10852.795 grad(E)=35.021 E(BOND)=2709.183 E(ANGL)=2399.434 | | E(DIHE)=1928.608 E(IMPR)=206.075 E(VDW )=493.962 E(ELEC)=-18689.707 | | E(HARM)=0.000 E(CDIH)=24.248 E(NCS )=0.000 E(NOE )=75.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=504.424 E(kin)=55.241 temperature=3.166 | | Etotal =499.883 grad(E)=0.574 E(BOND)=95.277 E(ANGL)=54.932 | | E(DIHE)=100.446 E(IMPR)=11.728 E(VDW )=164.290 E(ELEC)=240.071 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=11.038 | | 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 690443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2449.112 E(kin)=8714.812 temperature=499.430 | | Etotal =-11163.924 grad(E)=34.547 E(BOND)=2690.446 E(ANGL)=2381.804 | | E(DIHE)=1899.217 E(IMPR)=206.744 E(VDW )=380.766 E(ELEC)=-18816.498 | | E(HARM)=0.000 E(CDIH)=30.692 E(NCS )=0.000 E(NOE )=62.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2471.600 E(kin)=8718.334 temperature=499.632 | | Etotal =-11189.934 grad(E)=34.624 E(BOND)=2652.010 E(ANGL)=2360.518 | | E(DIHE)=1891.237 E(IMPR)=199.808 E(VDW )=350.059 E(ELEC)=-18744.367 | | E(HARM)=0.000 E(CDIH)=26.278 E(NCS )=0.000 E(NOE )=74.523 | | 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)=22.252 E(kin)=33.776 temperature=1.936 | | Etotal =37.855 grad(E)=0.157 E(BOND)=41.690 E(ANGL)=28.333 | | E(DIHE)=16.472 E(IMPR)=5.143 E(VDW )=41.368 E(ELEC)=38.132 | | E(HARM)=0.000 E(CDIH)=5.800 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 2000 steps ----------------------------- | E(kin)+E(total)=-2130.544 E(kin)=8730.680 temperature=500.339 | | Etotal =-10861.223 grad(E)=35.011 E(BOND)=2707.754 E(ANGL)=2398.461 | | E(DIHE)=1927.674 E(IMPR)=205.918 E(VDW )=490.364 E(ELEC)=-18691.073 | | E(HARM)=0.000 E(CDIH)=24.299 E(NCS )=0.000 E(NOE )=75.380 | | 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 2000 steps ----------------------- | E(kin)+E(total)=501.076 E(kin)=54.842 temperature=3.143 | | Etotal =496.429 grad(E)=0.571 E(BOND)=94.731 E(ANGL)=54.764 | | E(DIHE)=99.388 E(IMPR)=11.650 E(VDW )=163.902 E(ELEC)=237.281 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=10.975 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.06753 -0.04406 -0.00099 ang. mom. [amu A/ps] : 272304.04426-188332.15315 -14166.44407 kin. ener. [Kcal/mol] : 2.27443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/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 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 690007 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)=-1202.748 E(kin)=8600.086 temperature=492.855 | | Etotal =-9802.834 grad(E)=34.095 E(BOND)=2640.218 E(ANGL)=2444.281 | | E(DIHE)=3165.362 E(IMPR)=289.441 E(VDW )=380.766 E(ELEC)=-18816.498 | | E(HARM)=0.000 E(CDIH)=30.692 E(NCS )=0.000 E(NOE )=62.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1261.349 E(kin)=8746.526 temperature=501.247 | | Etotal =-10007.875 grad(E)=34.592 E(BOND)=2780.796 E(ANGL)=2347.385 | | E(DIHE)=2954.413 E(IMPR)=246.700 E(VDW )=195.811 E(ELEC)=-18639.869 | | E(HARM)=0.000 E(CDIH)=32.266 E(NCS )=0.000 E(NOE )=74.623 | | 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)=-1134.182 E(kin)=8736.120 temperature=500.651 | | Etotal =-9870.302 grad(E)=35.126 E(BOND)=2730.636 E(ANGL)=2438.477 | | E(DIHE)=3021.032 E(IMPR)=246.320 E(VDW )=299.666 E(ELEC)=-18712.723 | | E(HARM)=0.000 E(CDIH)=24.524 E(NCS )=0.000 E(NOE )=81.767 | | 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)=82.968 E(kin)=92.341 temperature=5.292 | | Etotal =125.428 grad(E)=0.457 E(BOND)=45.102 E(ANGL)=63.046 | | E(DIHE)=50.011 E(IMPR)=14.355 E(VDW )=82.348 E(ELEC)=66.848 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=7.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1394.101 E(kin)=8698.537 temperature=498.497 | | Etotal =-10092.638 grad(E)=34.925 E(BOND)=2726.545 E(ANGL)=2398.948 | | E(DIHE)=2941.338 E(IMPR)=257.124 E(VDW )=413.446 E(ELEC)=-18932.253 | | E(HARM)=0.000 E(CDIH)=24.095 E(NCS )=0.000 E(NOE )=78.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1351.449 E(kin)=8741.764 temperature=500.974 | | Etotal =-10093.213 grad(E)=34.961 E(BOND)=2710.087 E(ANGL)=2426.179 | | E(DIHE)=2941.931 E(IMPR)=248.316 E(VDW )=308.915 E(ELEC)=-18827.690 | | E(HARM)=0.000 E(CDIH)=26.158 E(NCS )=0.000 E(NOE )=72.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.856 E(kin)=58.292 temperature=3.341 | | Etotal =87.144 grad(E)=0.404 E(BOND)=50.192 E(ANGL)=44.452 | | E(DIHE)=12.126 E(IMPR)=8.828 E(VDW )=65.675 E(ELEC)=128.540 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1242.816 E(kin)=8738.942 temperature=500.813 | | Etotal =-9981.758 grad(E)=35.044 E(BOND)=2720.361 E(ANGL)=2432.328 | | E(DIHE)=2981.481 E(IMPR)=247.318 E(VDW )=304.290 E(ELEC)=-18770.206 | | E(HARM)=0.000 E(CDIH)=25.341 E(NCS )=0.000 E(NOE )=77.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.780 E(kin)=77.268 temperature=4.428 | | Etotal =155.195 grad(E)=0.439 E(BOND)=48.809 E(ANGL)=54.893 | | E(DIHE)=53.743 E(IMPR)=11.958 E(VDW )=74.623 E(ELEC)=117.473 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=8.330 | | 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 692352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1336.709 E(kin)=8622.166 temperature=494.120 | | Etotal =-9958.875 grad(E)=35.511 E(BOND)=2807.326 E(ANGL)=2474.897 | | E(DIHE)=2904.715 E(IMPR)=262.326 E(VDW )=355.796 E(ELEC)=-18873.719 | | E(HARM)=0.000 E(CDIH)=26.857 E(NCS )=0.000 E(NOE )=82.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1311.283 E(kin)=8717.446 temperature=499.581 | | Etotal =-10028.729 grad(E)=34.995 E(BOND)=2721.119 E(ANGL)=2451.316 | | E(DIHE)=2938.639 E(IMPR)=256.507 E(VDW )=383.494 E(ELEC)=-18888.921 | | E(HARM)=0.000 E(CDIH)=27.441 E(NCS )=0.000 E(NOE )=81.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.066 E(kin)=60.651 temperature=3.476 | | Etotal =65.940 grad(E)=0.307 E(BOND)=43.837 E(ANGL)=53.421 | | E(DIHE)=22.519 E(IMPR)=9.933 E(VDW )=25.051 E(ELEC)=42.594 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=10.848 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1265.638 E(kin)=8731.777 temperature=500.402 | | Etotal =-9997.415 grad(E)=35.027 E(BOND)=2720.614 E(ANGL)=2438.657 | | E(DIHE)=2967.200 E(IMPR)=250.381 E(VDW )=330.691 E(ELEC)=-18809.778 | | E(HARM)=0.000 E(CDIH)=26.041 E(NCS )=0.000 E(NOE )=78.778 | | 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 150 steps ----------------------- | E(kin)+E(total)=116.460 E(kin)=72.863 temperature=4.176 | | Etotal =134.151 grad(E)=0.401 E(BOND)=47.211 E(ANGL)=55.138 | | E(DIHE)=50.025 E(IMPR)=12.124 E(VDW )=72.908 E(ELEC)=113.739 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=9.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1330.668 E(kin)=8643.785 temperature=495.359 | | Etotal =-9974.453 grad(E)=35.204 E(BOND)=2704.990 E(ANGL)=2500.684 | | E(DIHE)=2917.942 E(IMPR)=236.831 E(VDW )=309.090 E(ELEC)=-18758.409 | | E(HARM)=0.000 E(CDIH)=26.381 E(NCS )=0.000 E(NOE )=88.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1350.288 E(kin)=8723.911 temperature=499.951 | | Etotal =-10074.199 grad(E)=34.897 E(BOND)=2712.868 E(ANGL)=2482.094 | | E(DIHE)=2924.302 E(IMPR)=248.515 E(VDW )=351.145 E(ELEC)=-18900.485 | | E(HARM)=0.000 E(CDIH)=28.124 E(NCS )=0.000 E(NOE )=79.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.170 E(kin)=55.125 temperature=3.159 | | Etotal =57.490 grad(E)=0.378 E(BOND)=42.504 E(ANGL)=46.847 | | E(DIHE)=12.014 E(IMPR)=12.111 E(VDW )=19.959 E(ELEC)=62.438 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=6.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1286.800 E(kin)=8729.810 temperature=500.289 | | Etotal =-10016.611 grad(E)=34.995 E(BOND)=2718.677 E(ANGL)=2449.516 | | E(DIHE)=2956.476 E(IMPR)=249.915 E(VDW )=335.805 E(ELEC)=-18832.455 | | E(HARM)=0.000 E(CDIH)=26.562 E(NCS )=0.000 E(NOE )=78.893 | | 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 200 steps ----------------------- | E(kin)+E(total)=107.514 E(kin)=68.943 temperature=3.951 | | Etotal =124.214 grad(E)=0.399 E(BOND)=46.201 E(ANGL)=56.414 | | E(DIHE)=47.518 E(IMPR)=12.147 E(VDW )=64.535 E(ELEC)=110.543 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=8.759 | | 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] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.01040 0.07962 0.00983 ang. mom. [amu A/ps] : -23343.79746 158689.11289-342551.92557 kin. ener. [Kcal/mol] : 2.28885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1600.990 E(kin)=8261.352 temperature=473.443 | | Etotal =-9862.343 grad(E)=34.744 E(BOND)=2654.493 E(ANGL)=2568.559 | | E(DIHE)=2917.942 E(IMPR)=331.563 E(VDW )=309.090 E(ELEC)=-18758.409 | | E(HARM)=0.000 E(CDIH)=26.381 E(NCS )=0.000 E(NOE )=88.038 | | 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 693573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2026.805 E(kin)=8292.608 temperature=475.234 | | Etotal =-10319.413 grad(E)=34.314 E(BOND)=2636.277 E(ANGL)=2315.165 | | E(DIHE)=2896.953 E(IMPR)=288.512 E(VDW )=325.449 E(ELEC)=-18900.930 | | E(HARM)=0.000 E(CDIH)=28.247 E(NCS )=0.000 E(NOE )=90.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.584 E(kin)=8341.416 temperature=478.031 | | Etotal =-10171.001 grad(E)=34.790 E(BOND)=2642.504 E(ANGL)=2414.200 | | E(DIHE)=2907.604 E(IMPR)=301.868 E(VDW )=331.968 E(ELEC)=-18877.134 | | E(HARM)=0.000 E(CDIH)=24.816 E(NCS )=0.000 E(NOE )=83.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.690 E(kin)=61.624 temperature=3.532 | | Etotal =121.583 grad(E)=0.338 E(BOND)=48.290 E(ANGL)=56.973 | | E(DIHE)=15.688 E(IMPR)=13.763 E(VDW )=15.538 E(ELEC)=38.379 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=6.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2091.839 E(kin)=8336.591 temperature=477.755 | | Etotal =-10428.429 grad(E)=34.461 E(BOND)=2563.216 E(ANGL)=2371.914 | | E(DIHE)=2927.348 E(IMPR)=273.738 E(VDW )=450.612 E(ELEC)=-19095.118 | | E(HARM)=0.000 E(CDIH)=16.225 E(NCS )=0.000 E(NOE )=63.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2064.338 E(kin)=8298.426 temperature=475.567 | | Etotal =-10362.765 grad(E)=34.532 E(BOND)=2609.453 E(ANGL)=2384.743 | | E(DIHE)=2915.843 E(IMPR)=276.793 E(VDW )=349.786 E(ELEC)=-18999.610 | | E(HARM)=0.000 E(CDIH)=26.080 E(NCS )=0.000 E(NOE )=74.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.739 E(kin)=53.082 temperature=3.042 | | Etotal =60.301 grad(E)=0.347 E(BOND)=48.641 E(ANGL)=27.680 | | E(DIHE)=8.843 E(IMPR)=5.051 E(VDW )=45.677 E(ELEC)=69.762 | | E(HARM)=0.000 E(CDIH)=5.937 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1946.961 E(kin)=8319.921 temperature=476.799 | | Etotal =-10266.883 grad(E)=34.661 E(BOND)=2625.978 E(ANGL)=2399.471 | | E(DIHE)=2911.723 E(IMPR)=289.331 E(VDW )=340.877 E(ELEC)=-18938.372 | | E(HARM)=0.000 E(CDIH)=25.448 E(NCS )=0.000 E(NOE )=78.661 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.051 E(kin)=61.397 temperature=3.519 | | Etotal =135.656 grad(E)=0.366 E(BOND)=51.206 E(ANGL)=47.148 | | E(DIHE)=13.384 E(IMPR)=16.268 E(VDW )=35.260 E(ELEC)=83.186 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=9.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2159.439 E(kin)=8221.995 temperature=471.187 | | Etotal =-10381.435 grad(E)=34.816 E(BOND)=2672.640 E(ANGL)=2395.825 | | E(DIHE)=2917.355 E(IMPR)=271.917 E(VDW )=453.450 E(ELEC)=-19172.011 | | E(HARM)=0.000 E(CDIH)=17.616 E(NCS )=0.000 E(NOE )=61.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.627 E(kin)=8295.693 temperature=475.411 | | Etotal =-10461.321 grad(E)=34.411 E(BOND)=2613.390 E(ANGL)=2361.029 | | E(DIHE)=2912.341 E(IMPR)=258.888 E(VDW )=451.496 E(ELEC)=-19153.382 | | E(HARM)=0.000 E(CDIH)=23.606 E(NCS )=0.000 E(NOE )=71.311 | | 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)=26.376 E(kin)=39.747 temperature=2.278 | | Etotal =38.596 grad(E)=0.160 E(BOND)=35.680 E(ANGL)=35.241 | | E(DIHE)=12.506 E(IMPR)=16.428 E(VDW )=34.514 E(ELEC)=40.788 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=9.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2019.850 E(kin)=8311.845 temperature=476.337 | | Etotal =-10331.695 grad(E)=34.578 E(BOND)=2621.782 E(ANGL)=2386.657 | | E(DIHE)=2911.929 E(IMPR)=279.183 E(VDW )=377.750 E(ELEC)=-19010.042 | | E(HARM)=0.000 E(CDIH)=24.834 E(NCS )=0.000 E(NOE )=76.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.976 E(kin)=56.304 temperature=3.227 | | Etotal =145.487 grad(E)=0.335 E(BOND)=46.985 E(ANGL)=47.163 | | E(DIHE)=13.101 E(IMPR)=21.733 E(VDW )=62.810 E(ELEC)=124.262 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=10.354 | | 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 694017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2181.154 E(kin)=8356.545 temperature=478.898 | | Etotal =-10537.699 grad(E)=34.522 E(BOND)=2592.290 E(ANGL)=2398.485 | | E(DIHE)=2920.893 E(IMPR)=288.907 E(VDW )=361.542 E(ELEC)=-19187.908 | | E(HARM)=0.000 E(CDIH)=13.318 E(NCS )=0.000 E(NOE )=74.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2122.320 E(kin)=8294.241 temperature=475.328 | | Etotal =-10416.561 grad(E)=34.478 E(BOND)=2611.278 E(ANGL)=2404.035 | | E(DIHE)=2916.271 E(IMPR)=278.172 E(VDW )=373.901 E(ELEC)=-19098.211 | | E(HARM)=0.000 E(CDIH)=20.331 E(NCS )=0.000 E(NOE )=77.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.049 E(kin)=46.986 temperature=2.693 | | Etotal =59.317 grad(E)=0.241 E(BOND)=34.314 E(ANGL)=39.509 | | E(DIHE)=5.250 E(IMPR)=10.522 E(VDW )=38.533 E(ELEC)=56.704 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=8.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2045.467 E(kin)=8307.444 temperature=476.084 | | Etotal =-10352.912 grad(E)=34.553 E(BOND)=2619.156 E(ANGL)=2391.002 | | E(DIHE)=2913.015 E(IMPR)=278.930 E(VDW )=376.788 E(ELEC)=-19032.084 | | E(HARM)=0.000 E(CDIH)=23.708 E(NCS )=0.000 E(NOE )=76.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.481 E(kin)=54.659 temperature=3.132 | | Etotal =134.554 grad(E)=0.317 E(BOND)=44.393 E(ANGL)=45.990 | | E(DIHE)=11.796 E(IMPR)=19.548 E(VDW )=57.731 E(ELEC)=117.653 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=9.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.03854 0.00429 -0.00498 ang. mom. [amu A/ps] :-185583.00281 -40713.13184-157856.29733 kin. ener. [Kcal/mol] : 0.53465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2515.391 E(kin)=7888.317 temperature=452.065 | | Etotal =-10403.708 grad(E)=34.113 E(BOND)=2542.795 E(ANGL)=2466.409 | | E(DIHE)=2920.893 E(IMPR)=404.469 E(VDW )=361.542 E(ELEC)=-19187.908 | | E(HARM)=0.000 E(CDIH)=13.318 E(NCS )=0.000 E(NOE )=74.774 | | 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 694259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2951.026 E(kin)=7836.615 temperature=449.102 | | Etotal =-10787.641 grad(E)=33.837 E(BOND)=2603.798 E(ANGL)=2241.693 | | E(DIHE)=2886.905 E(IMPR)=323.060 E(VDW )=384.971 E(ELEC)=-19328.288 | | E(HARM)=0.000 E(CDIH)=25.645 E(NCS )=0.000 E(NOE )=74.575 | | 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)=-2796.033 E(kin)=7905.869 temperature=453.071 | | Etotal =-10701.903 grad(E)=33.585 E(BOND)=2542.113 E(ANGL)=2272.086 | | E(DIHE)=2905.753 E(IMPR)=335.821 E(VDW )=317.665 E(ELEC)=-19177.888 | | E(HARM)=0.000 E(CDIH)=22.109 E(NCS )=0.000 E(NOE )=80.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.037 E(kin)=53.750 temperature=3.080 | | Etotal =125.572 grad(E)=0.352 E(BOND)=36.512 E(ANGL)=58.323 | | E(DIHE)=8.269 E(IMPR)=28.088 E(VDW )=34.551 E(ELEC)=46.506 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=12.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3148.494 E(kin)=7886.871 temperature=451.982 | | Etotal =-11035.365 grad(E)=33.212 E(BOND)=2499.975 E(ANGL)=2226.648 | | E(DIHE)=2883.125 E(IMPR)=326.607 E(VDW )=422.995 E(ELEC)=-19488.313 | | E(HARM)=0.000 E(CDIH)=21.727 E(NCS )=0.000 E(NOE )=71.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3055.368 E(kin)=7877.083 temperature=451.421 | | Etotal =-10932.451 grad(E)=33.299 E(BOND)=2516.610 E(ANGL)=2205.727 | | E(DIHE)=2892.128 E(IMPR)=312.286 E(VDW )=411.931 E(ELEC)=-19368.478 | | E(HARM)=0.000 E(CDIH)=23.174 E(NCS )=0.000 E(NOE )=74.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.383 E(kin)=38.171 temperature=2.187 | | Etotal =61.097 grad(E)=0.176 E(BOND)=31.939 E(ANGL)=35.450 | | E(DIHE)=13.629 E(IMPR)=13.162 E(VDW )=34.928 E(ELEC)=56.100 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=8.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2925.701 E(kin)=7891.476 temperature=452.246 | | Etotal =-10817.177 grad(E)=33.442 E(BOND)=2529.361 E(ANGL)=2238.906 | | E(DIHE)=2898.940 E(IMPR)=324.054 E(VDW )=364.798 E(ELEC)=-19273.183 | | E(HARM)=0.000 E(CDIH)=22.641 E(NCS )=0.000 E(NOE )=77.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.701 E(kin)=48.787 temperature=2.796 | | Etotal =151.785 grad(E)=0.313 E(BOND)=36.595 E(ANGL)=58.566 | | E(DIHE)=13.171 E(IMPR)=24.891 E(VDW )=58.553 E(ELEC)=108.334 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=10.822 | | 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 694963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3065.844 E(kin)=7855.947 temperature=450.210 | | Etotal =-10921.792 grad(E)=33.153 E(BOND)=2481.967 E(ANGL)=2169.030 | | E(DIHE)=2870.941 E(IMPR)=311.388 E(VDW )=586.129 E(ELEC)=-19445.645 | | E(HARM)=0.000 E(CDIH)=21.374 E(NCS )=0.000 E(NOE )=83.025 | | 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)=-3095.317 E(kin)=7840.566 temperature=449.328 | | Etotal =-10935.883 grad(E)=33.268 E(BOND)=2514.342 E(ANGL)=2189.630 | | E(DIHE)=2885.489 E(IMPR)=313.954 E(VDW )=515.122 E(ELEC)=-19447.005 | | E(HARM)=0.000 E(CDIH)=21.523 E(NCS )=0.000 E(NOE )=71.063 | | 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)=42.154 E(kin)=32.373 temperature=1.855 | | Etotal =48.083 grad(E)=0.221 E(BOND)=28.361 E(ANGL)=26.722 | | E(DIHE)=10.900 E(IMPR)=9.849 E(VDW )=40.637 E(ELEC)=25.233 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=6.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2982.239 E(kin)=7874.506 temperature=451.273 | | Etotal =-10856.745 grad(E)=33.384 E(BOND)=2524.355 E(ANGL)=2222.481 | | E(DIHE)=2894.456 E(IMPR)=320.687 E(VDW )=414.906 E(ELEC)=-19331.124 | | E(HARM)=0.000 E(CDIH)=22.269 E(NCS )=0.000 E(NOE )=75.225 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.724 E(kin)=50.121 temperature=2.872 | | Etotal =138.784 grad(E)=0.297 E(BOND)=34.800 E(ANGL)=55.356 | | E(DIHE)=13.981 E(IMPR)=21.634 E(VDW )=88.644 E(ELEC)=121.452 | | E(HARM)=0.000 E(CDIH)=4.179 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 | ------------------------------------------------------------------------------- NBONDS: found 695550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3232.742 E(kin)=7800.215 temperature=447.016 | | Etotal =-11032.957 grad(E)=32.928 E(BOND)=2487.823 E(ANGL)=2259.835 | | E(DIHE)=2908.605 E(IMPR)=308.846 E(VDW )=473.312 E(ELEC)=-19575.588 | | E(HARM)=0.000 E(CDIH)=21.808 E(NCS )=0.000 E(NOE )=82.402 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3087.037 E(kin)=7871.029 temperature=451.074 | | Etotal =-10958.065 grad(E)=33.254 E(BOND)=2514.117 E(ANGL)=2199.168 | | E(DIHE)=2890.719 E(IMPR)=307.990 E(VDW )=540.271 E(ELEC)=-19512.842 | | E(HARM)=0.000 E(CDIH)=23.033 E(NCS )=0.000 E(NOE )=79.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.112 E(kin)=62.830 temperature=3.601 | | Etotal =127.911 grad(E)=0.225 E(BOND)=33.943 E(ANGL)=38.248 | | E(DIHE)=16.298 E(IMPR)=6.340 E(VDW )=71.953 E(ELEC)=44.972 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=3.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3008.439 E(kin)=7873.637 temperature=451.224 | | Etotal =-10882.075 grad(E)=33.352 E(BOND)=2521.796 E(ANGL)=2216.653 | | E(DIHE)=2893.522 E(IMPR)=317.513 E(VDW )=446.247 E(ELEC)=-19376.553 | | E(HARM)=0.000 E(CDIH)=22.460 E(NCS )=0.000 E(NOE )=76.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.117 E(kin)=53.603 temperature=3.072 | | Etotal =143.042 grad(E)=0.286 E(BOND)=34.871 E(ANGL)=52.591 | | E(DIHE)=14.684 E(IMPR)=19.782 E(VDW )=100.670 E(ELEC)=133.267 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=9.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.03583 0.05397 0.04993 ang. mom. [amu A/ps] : 139358.62442 19782.54647 257266.39304 kin. ener. [Kcal/mol] : 2.33999 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3375.560 E(kin)=7512.785 temperature=430.544 | | Etotal =-10888.345 grad(E)=32.637 E(BOND)=2445.342 E(ANGL)=2323.390 | | E(DIHE)=2908.605 E(IMPR)=432.385 E(VDW )=473.312 E(ELEC)=-19575.588 | | E(HARM)=0.000 E(CDIH)=21.808 E(NCS )=0.000 E(NOE )=82.402 | | 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 695780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3906.965 E(kin)=7442.214 temperature=426.500 | | Etotal =-11349.178 grad(E)=32.260 E(BOND)=2441.162 E(ANGL)=2055.700 | | E(DIHE)=2886.738 E(IMPR)=338.470 E(VDW )=533.687 E(ELEC)=-19698.633 | | E(HARM)=0.000 E(CDIH)=20.342 E(NCS )=0.000 E(NOE )=73.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3715.049 E(kin)=7480.479 temperature=428.692 | | Etotal =-11195.528 grad(E)=32.452 E(BOND)=2458.088 E(ANGL)=2116.225 | | E(DIHE)=2903.864 E(IMPR)=349.630 E(VDW )=487.784 E(ELEC)=-19608.841 | | E(HARM)=0.000 E(CDIH)=22.821 E(NCS )=0.000 E(NOE )=74.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.341 E(kin)=56.856 temperature=3.258 | | Etotal =118.305 grad(E)=0.239 E(BOND)=36.588 E(ANGL)=55.526 | | E(DIHE)=11.043 E(IMPR)=19.967 E(VDW )=22.685 E(ELEC)=57.032 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3988.713 E(kin)=7453.096 temperature=427.123 | | Etotal =-11441.809 grad(E)=31.812 E(BOND)=2376.429 E(ANGL)=2077.972 | | E(DIHE)=2861.208 E(IMPR)=324.232 E(VDW )=608.662 E(ELEC)=-19786.824 | | E(HARM)=0.000 E(CDIH)=17.166 E(NCS )=0.000 E(NOE )=79.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3977.298 E(kin)=7425.314 temperature=425.531 | | Etotal =-11402.612 grad(E)=32.166 E(BOND)=2425.329 E(ANGL)=2061.537 | | E(DIHE)=2884.819 E(IMPR)=314.962 E(VDW )=508.611 E(ELEC)=-19691.194 | | E(HARM)=0.000 E(CDIH)=18.133 E(NCS )=0.000 E(NOE )=75.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.483 E(kin)=33.834 temperature=1.939 | | Etotal =41.619 grad(E)=0.206 E(BOND)=28.695 E(ANGL)=34.287 | | E(DIHE)=13.235 E(IMPR)=12.201 E(VDW )=62.228 E(ELEC)=52.861 | | E(HARM)=0.000 E(CDIH)=3.285 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3846.174 E(kin)=7452.896 temperature=427.112 | | Etotal =-11299.070 grad(E)=32.309 E(BOND)=2441.709 E(ANGL)=2088.881 | | E(DIHE)=2894.342 E(IMPR)=332.296 E(VDW )=498.198 E(ELEC)=-19650.017 | | E(HARM)=0.000 E(CDIH)=20.477 E(NCS )=0.000 E(NOE )=75.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.375 E(kin)=54.309 temperature=3.112 | | Etotal =136.327 grad(E)=0.266 E(BOND)=36.733 E(ANGL)=53.638 | | E(DIHE)=15.467 E(IMPR)=23.963 E(VDW )=47.978 E(ELEC)=68.695 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=3.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4011.135 E(kin)=7497.214 temperature=429.651 | | Etotal =-11508.349 grad(E)=31.904 E(BOND)=2421.258 E(ANGL)=2057.310 | | E(DIHE)=2874.460 E(IMPR)=326.502 E(VDW )=498.714 E(ELEC)=-19778.508 | | E(HARM)=0.000 E(CDIH)=17.277 E(NCS )=0.000 E(NOE )=74.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3966.726 E(kin)=7420.573 temperature=425.259 | | Etotal =-11387.299 grad(E)=32.165 E(BOND)=2429.368 E(ANGL)=2078.225 | | E(DIHE)=2887.171 E(IMPR)=327.687 E(VDW )=544.002 E(ELEC)=-19755.888 | | E(HARM)=0.000 E(CDIH)=20.762 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.796 E(kin)=39.896 temperature=2.286 | | Etotal =44.243 grad(E)=0.152 E(BOND)=35.815 E(ANGL)=22.944 | | E(DIHE)=7.951 E(IMPR)=6.710 E(VDW )=25.130 E(ELEC)=18.384 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3886.358 E(kin)=7442.122 temperature=426.494 | | Etotal =-11328.480 grad(E)=32.261 E(BOND)=2437.595 E(ANGL)=2085.329 | | E(DIHE)=2891.952 E(IMPR)=330.760 E(VDW )=513.466 E(ELEC)=-19685.308 | | E(HARM)=0.000 E(CDIH)=20.572 E(NCS )=0.000 E(NOE )=77.155 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.076 E(kin)=52.240 temperature=2.994 | | Etotal =121.542 grad(E)=0.244 E(BOND)=36.892 E(ANGL)=46.030 | | E(DIHE)=13.856 E(IMPR)=20.064 E(VDW )=47.025 E(ELEC)=75.825 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=4.390 | | 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 697877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3995.423 E(kin)=7402.236 temperature=424.208 | | Etotal =-11397.659 grad(E)=31.886 E(BOND)=2400.260 E(ANGL)=2112.169 | | E(DIHE)=2896.187 E(IMPR)=302.490 E(VDW )=449.863 E(ELEC)=-19651.941 | | E(HARM)=0.000 E(CDIH)=27.098 E(NCS )=0.000 E(NOE )=66.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4071.934 E(kin)=7411.417 temperature=424.735 | | Etotal =-11483.351 grad(E)=32.009 E(BOND)=2409.503 E(ANGL)=2074.329 | | E(DIHE)=2892.254 E(IMPR)=310.371 E(VDW )=418.742 E(ELEC)=-19679.781 | | E(HARM)=0.000 E(CDIH)=18.409 E(NCS )=0.000 E(NOE )=72.821 | | 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)=36.245 E(kin)=51.946 temperature=2.977 | | Etotal =64.027 grad(E)=0.234 E(BOND)=26.858 E(ANGL)=37.412 | | E(DIHE)=4.719 E(IMPR)=9.098 E(VDW )=45.301 E(ELEC)=53.412 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=4.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3932.752 E(kin)=7434.446 temperature=426.054 | | Etotal =-11367.198 grad(E)=32.198 E(BOND)=2430.572 E(ANGL)=2082.579 | | E(DIHE)=2892.027 E(IMPR)=325.663 E(VDW )=489.785 E(ELEC)=-19683.926 | | E(HARM)=0.000 E(CDIH)=20.031 E(NCS )=0.000 E(NOE )=76.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.145 E(kin)=53.835 temperature=3.085 | | Etotal =128.846 grad(E)=0.265 E(BOND)=36.729 E(ANGL)=44.291 | | E(DIHE)=12.230 E(IMPR)=20.014 E(VDW )=62.080 E(ELEC)=70.930 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=4.813 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00725 -0.04690 0.00228 ang. mom. [amu A/ps] : 187884.55072 -75127.10173 174463.28868 kin. ener. [Kcal/mol] : 0.78955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4377.386 E(kin)=6882.693 temperature=394.434 | | Etotal =-11260.079 grad(E)=31.634 E(BOND)=2358.456 E(ANGL)=2170.557 | | E(DIHE)=2896.187 E(IMPR)=423.486 E(VDW )=449.863 E(ELEC)=-19651.941 | | E(HARM)=0.000 E(CDIH)=27.098 E(NCS )=0.000 E(NOE )=66.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4951.939 E(kin)=6982.624 temperature=400.161 | | Etotal =-11934.563 grad(E)=30.951 E(BOND)=2294.881 E(ANGL)=1939.450 | | E(DIHE)=2889.972 E(IMPR)=321.879 E(VDW )=525.115 E(ELEC)=-20015.135 | | E(HARM)=0.000 E(CDIH)=19.316 E(NCS )=0.000 E(NOE )=89.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4694.465 E(kin)=7051.626 temperature=404.116 | | Etotal =-11746.092 grad(E)=31.286 E(BOND)=2304.127 E(ANGL)=1994.260 | | E(DIHE)=2895.876 E(IMPR)=347.275 E(VDW )=426.406 E(ELEC)=-19807.537 | | E(HARM)=0.000 E(CDIH)=19.369 E(NCS )=0.000 E(NOE )=74.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.011 E(kin)=67.041 temperature=3.842 | | Etotal =209.579 grad(E)=0.301 E(BOND)=42.799 E(ANGL)=55.626 | | E(DIHE)=6.920 E(IMPR)=26.593 E(VDW )=42.658 E(ELEC)=162.793 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=6.602 | | 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 698421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4993.014 E(kin)=7069.199 temperature=405.123 | | Etotal =-12062.212 grad(E)=30.832 E(BOND)=2247.255 E(ANGL)=1865.518 | | E(DIHE)=2896.857 E(IMPR)=317.086 E(VDW )=479.447 E(ELEC)=-19976.222 | | E(HARM)=0.000 E(CDIH)=21.164 E(NCS )=0.000 E(NOE )=86.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4948.739 E(kin)=6987.762 temperature=400.456 | | Etotal =-11936.501 grad(E)=30.998 E(BOND)=2274.001 E(ANGL)=1958.643 | | E(DIHE)=2888.972 E(IMPR)=318.511 E(VDW )=520.094 E(ELEC)=-19999.802 | | E(HARM)=0.000 E(CDIH)=19.565 E(NCS )=0.000 E(NOE )=83.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.985 E(kin)=38.514 temperature=2.207 | | Etotal =47.405 grad(E)=0.206 E(BOND)=34.396 E(ANGL)=33.415 | | E(DIHE)=7.503 E(IMPR)=11.396 E(VDW )=36.141 E(ELEC)=32.960 | | E(HARM)=0.000 E(CDIH)=3.490 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4821.602 E(kin)=7019.694 temperature=402.286 | | Etotal =-11841.296 grad(E)=31.142 E(BOND)=2289.064 E(ANGL)=1976.451 | | E(DIHE)=2892.424 E(IMPR)=332.893 E(VDW )=473.250 E(ELEC)=-19903.670 | | E(HARM)=0.000 E(CDIH)=19.467 E(NCS )=0.000 E(NOE )=78.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.968 E(kin)=63.313 temperature=3.628 | | Etotal =179.302 grad(E)=0.296 E(BOND)=41.645 E(ANGL)=49.220 | | E(DIHE)=8.000 E(IMPR)=25.007 E(VDW )=61.297 E(ELEC)=151.774 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=7.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5095.582 E(kin)=6958.535 temperature=398.781 | | Etotal =-12054.117 grad(E)=31.017 E(BOND)=2289.648 E(ANGL)=1903.586 | | E(DIHE)=2887.554 E(IMPR)=316.799 E(VDW )=521.510 E(ELEC)=-20077.940 | | E(HARM)=0.000 E(CDIH)=18.927 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5041.021 E(kin)=6990.268 temperature=400.599 | | Etotal =-12031.289 grad(E)=30.868 E(BOND)=2267.196 E(ANGL)=1923.424 | | E(DIHE)=2888.264 E(IMPR)=320.008 E(VDW )=519.269 E(ELEC)=-20049.494 | | E(HARM)=0.000 E(CDIH)=19.016 E(NCS )=0.000 E(NOE )=81.029 | | 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)=29.301 E(kin)=41.472 temperature=2.377 | | Etotal =50.276 grad(E)=0.217 E(BOND)=31.548 E(ANGL)=23.086 | | E(DIHE)=7.957 E(IMPR)=7.973 E(VDW )=15.554 E(ELEC)=31.616 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=4.081 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4894.742 E(kin)=7009.885 temperature=401.724 | | Etotal =-11904.627 grad(E)=31.051 E(BOND)=2281.775 E(ANGL)=1958.775 | | E(DIHE)=2891.037 E(IMPR)=328.598 E(VDW )=488.590 E(ELEC)=-19952.278 | | E(HARM)=0.000 E(CDIH)=19.317 E(NCS )=0.000 E(NOE )=79.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.706 E(kin)=58.635 temperature=3.360 | | Etotal =174.060 grad(E)=0.301 E(BOND)=39.928 E(ANGL)=49.169 | | E(DIHE)=8.223 E(IMPR)=21.794 E(VDW )=55.283 E(ELEC)=142.883 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=6.712 | | 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 701332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5104.907 E(kin)=7005.227 temperature=401.457 | | Etotal =-12110.134 grad(E)=30.752 E(BOND)=2275.221 E(ANGL)=1943.615 | | E(DIHE)=2871.585 E(IMPR)=333.303 E(VDW )=646.295 E(ELEC)=-20282.019 | | E(HARM)=0.000 E(CDIH)=20.377 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5114.969 E(kin)=6981.710 temperature=400.109 | | Etotal =-12096.680 grad(E)=30.751 E(BOND)=2266.165 E(ANGL)=1939.736 | | E(DIHE)=2883.629 E(IMPR)=328.784 E(VDW )=584.238 E(ELEC)=-20195.988 | | E(HARM)=0.000 E(CDIH)=19.301 E(NCS )=0.000 E(NOE )=77.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.482 E(kin)=32.100 temperature=1.840 | | Etotal =30.321 grad(E)=0.125 E(BOND)=26.137 E(ANGL)=32.072 | | E(DIHE)=6.891 E(IMPR)=10.712 E(VDW )=50.247 E(ELEC)=57.944 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=8.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4949.799 E(kin)=7002.842 temperature=401.320 | | Etotal =-11952.640 grad(E)=30.976 E(BOND)=2277.872 E(ANGL)=1954.015 | | E(DIHE)=2889.185 E(IMPR)=328.644 E(VDW )=512.502 E(ELEC)=-20013.205 | | E(HARM)=0.000 E(CDIH)=19.313 E(NCS )=0.000 E(NOE )=79.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.789 E(kin)=54.635 temperature=3.131 | | Etotal =172.825 grad(E)=0.298 E(BOND)=37.579 E(ANGL)=46.242 | | E(DIHE)=8.537 E(IMPR)=19.620 E(VDW )=68.108 E(ELEC)=165.190 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=7.374 | | 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] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.02247 -0.04660 0.02504 ang. mom. [amu A/ps] : -77158.11637-343062.38540-196575.67531 kin. ener. [Kcal/mol] : 1.15549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5396.436 E(kin)=6565.139 temperature=376.236 | | Etotal =-11961.575 grad(E)=30.589 E(BOND)=2233.293 E(ANGL)=2000.781 | | E(DIHE)=2871.585 E(IMPR)=466.625 E(VDW )=646.295 E(ELEC)=-20282.019 | | E(HARM)=0.000 E(CDIH)=20.377 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 | ------------------------------------------------------------------------------- NBONDS: found 703392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5985.338 E(kin)=6586.074 temperature=377.436 | | Etotal =-12571.412 grad(E)=29.869 E(BOND)=2184.695 E(ANGL)=1770.095 | | E(DIHE)=2899.801 E(IMPR)=319.977 E(VDW )=574.915 E(ELEC)=-20413.372 | | E(HARM)=0.000 E(CDIH)=21.937 E(NCS )=0.000 E(NOE )=70.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5731.936 E(kin)=6616.900 temperature=379.202 | | Etotal =-12348.837 grad(E)=30.351 E(BOND)=2208.340 E(ANGL)=1900.377 | | E(DIHE)=2886.052 E(IMPR)=352.818 E(VDW )=520.572 E(ELEC)=-20320.810 | | E(HARM)=0.000 E(CDIH)=25.774 E(NCS )=0.000 E(NOE )=78.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.049 E(kin)=48.597 temperature=2.785 | | Etotal =169.168 grad(E)=0.313 E(BOND)=42.724 E(ANGL)=67.968 | | E(DIHE)=9.089 E(IMPR)=23.975 E(VDW )=42.811 E(ELEC)=68.298 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=6.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6127.665 E(kin)=6622.786 temperature=379.540 | | Etotal =-12750.451 grad(E)=29.573 E(BOND)=2149.884 E(ANGL)=1765.353 | | E(DIHE)=2898.187 E(IMPR)=306.798 E(VDW )=766.963 E(ELEC)=-20747.627 | | E(HARM)=0.000 E(CDIH)=16.509 E(NCS )=0.000 E(NOE )=93.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6053.750 E(kin)=6561.264 temperature=376.014 | | Etotal =-12615.014 grad(E)=29.941 E(BOND)=2179.136 E(ANGL)=1803.574 | | E(DIHE)=2904.456 E(IMPR)=318.850 E(VDW )=696.466 E(ELEC)=-20616.115 | | E(HARM)=0.000 E(CDIH)=23.048 E(NCS )=0.000 E(NOE )=75.572 | | 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)=31.617 E(kin)=34.313 temperature=1.966 | | Etotal =48.835 grad(E)=0.204 E(BOND)=31.635 E(ANGL)=24.078 | | E(DIHE)=12.413 E(IMPR)=8.028 E(VDW )=57.209 E(ELEC)=100.392 | | E(HARM)=0.000 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=6.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5892.843 E(kin)=6589.082 temperature=377.608 | | Etotal =-12481.925 grad(E)=30.146 E(BOND)=2193.738 E(ANGL)=1851.975 | | E(DIHE)=2895.254 E(IMPR)=335.834 E(VDW )=608.519 E(ELEC)=-20468.463 | | E(HARM)=0.000 E(CDIH)=24.411 E(NCS )=0.000 E(NOE )=76.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.153 E(kin)=50.432 temperature=2.890 | | Etotal =182.247 grad(E)=0.334 E(BOND)=40.327 E(ANGL)=70.303 | | E(DIHE)=14.249 E(IMPR)=24.660 E(VDW )=101.427 E(ELEC)=170.800 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6151.042 E(kin)=6481.193 temperature=371.425 | | Etotal =-12632.235 grad(E)=29.850 E(BOND)=2114.505 E(ANGL)=1804.062 | | E(DIHE)=2895.205 E(IMPR)=349.840 E(VDW )=687.326 E(ELEC)=-20593.597 | | E(HARM)=0.000 E(CDIH)=24.434 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6177.542 E(kin)=6544.602 temperature=375.059 | | Etotal =-12722.144 grad(E)=29.783 E(BOND)=2153.708 E(ANGL)=1801.183 | | E(DIHE)=2885.645 E(IMPR)=337.472 E(VDW )=676.671 E(ELEC)=-20675.469 | | E(HARM)=0.000 E(CDIH)=20.019 E(NCS )=0.000 E(NOE )=78.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.253 E(kin)=42.961 temperature=2.462 | | Etotal =52.014 grad(E)=0.230 E(BOND)=47.326 E(ANGL)=30.338 | | E(DIHE)=13.393 E(IMPR)=16.291 E(VDW )=46.078 E(ELEC)=47.346 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=8.896 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5987.743 E(kin)=6574.255 temperature=376.758 | | Etotal =-12561.998 grad(E)=30.025 E(BOND)=2180.394 E(ANGL)=1835.044 | | E(DIHE)=2892.051 E(IMPR)=336.380 E(VDW )=631.236 E(ELEC)=-20537.465 | | E(HARM)=0.000 E(CDIH)=22.947 E(NCS )=0.000 E(NOE )=77.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.459 E(kin)=52.445 temperature=3.006 | | Etotal =189.388 grad(E)=0.348 E(BOND)=46.764 E(ANGL)=64.615 | | E(DIHE)=14.685 E(IMPR)=22.237 E(VDW )=92.726 E(ELEC)=172.390 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=7.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6157.060 E(kin)=6563.741 temperature=376.156 | | Etotal =-12720.801 grad(E)=29.843 E(BOND)=2127.479 E(ANGL)=1829.323 | | E(DIHE)=2913.117 E(IMPR)=335.684 E(VDW )=776.283 E(ELEC)=-20785.968 | | E(HARM)=0.000 E(CDIH)=16.324 E(NCS )=0.000 E(NOE )=66.956 | | 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)=-6159.484 E(kin)=6545.820 temperature=375.129 | | Etotal =-12705.304 grad(E)=29.760 E(BOND)=2161.654 E(ANGL)=1804.892 | | E(DIHE)=2910.192 E(IMPR)=322.172 E(VDW )=732.910 E(ELEC)=-20727.216 | | E(HARM)=0.000 E(CDIH)=17.845 E(NCS )=0.000 E(NOE )=72.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.591 E(kin)=35.484 temperature=2.033 | | Etotal =36.758 grad(E)=0.121 E(BOND)=45.491 E(ANGL)=30.063 | | E(DIHE)=6.644 E(IMPR)=14.066 E(VDW )=51.162 E(ELEC)=77.555 | | E(HARM)=0.000 E(CDIH)=4.628 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 200 steps ----------------------------- | E(kin)+E(total)=-6030.678 E(kin)=6567.146 temperature=376.351 | | Etotal =-12597.824 grad(E)=29.959 E(BOND)=2175.709 E(ANGL)=1827.506 | | E(DIHE)=2896.586 E(IMPR)=332.828 E(VDW )=656.655 E(ELEC)=-20584.902 | | E(HARM)=0.000 E(CDIH)=21.672 E(NCS )=0.000 E(NOE )=76.122 | | 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 200 steps ----------------------- | E(kin)+E(total)=202.713 E(kin)=50.292 temperature=2.882 | | Etotal =176.321 grad(E)=0.328 E(BOND)=47.153 E(ANGL)=59.395 | | E(DIHE)=15.313 E(IMPR)=21.405 E(VDW )=95.086 E(ELEC)=174.767 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=7.592 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.02623 0.02904 0.05350 ang. mom. [amu A/ps] :-178184.32489-224702.06210 179149.51415 kin. ener. [Kcal/mol] : 1.53688 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6499.923 E(kin)=6073.407 temperature=348.056 | | Etotal =-12573.330 grad(E)=29.771 E(BOND)=2090.586 E(ANGL)=1879.413 | | E(DIHE)=2913.117 E(IMPR)=469.958 E(VDW )=776.283 E(ELEC)=-20785.968 | | E(HARM)=0.000 E(CDIH)=16.324 E(NCS )=0.000 E(NOE )=66.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6973.854 E(kin)=6079.206 temperature=348.388 | | Etotal =-13053.059 grad(E)=29.233 E(BOND)=2114.434 E(ANGL)=1732.860 | | E(DIHE)=2900.785 E(IMPR)=306.173 E(VDW )=638.067 E(ELEC)=-20835.777 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=73.994 | | 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)=-6785.568 E(kin)=6166.199 temperature=353.373 | | Etotal =-12951.767 grad(E)=29.174 E(BOND)=2110.474 E(ANGL)=1741.925 | | E(DIHE)=2909.388 E(IMPR)=344.684 E(VDW )=667.059 E(ELEC)=-20818.373 | | E(HARM)=0.000 E(CDIH)=19.524 E(NCS )=0.000 E(NOE )=73.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.971 E(kin)=40.284 temperature=2.309 | | Etotal =133.607 grad(E)=0.257 E(BOND)=33.857 E(ANGL)=35.473 | | E(DIHE)=5.290 E(IMPR)=31.350 E(VDW )=50.976 E(ELEC)=39.857 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=4.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6984.238 E(kin)=6147.566 temperature=352.306 | | Etotal =-13131.804 grad(E)=28.878 E(BOND)=2082.758 E(ANGL)=1681.225 | | E(DIHE)=2912.589 E(IMPR)=329.447 E(VDW )=737.336 E(ELEC)=-20969.703 | | E(HARM)=0.000 E(CDIH)=15.381 E(NCS )=0.000 E(NOE )=79.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6950.084 E(kin)=6109.108 temperature=350.102 | | Etotal =-13059.192 grad(E)=28.993 E(BOND)=2093.435 E(ANGL)=1713.083 | | E(DIHE)=2904.965 E(IMPR)=317.550 E(VDW )=666.645 E(ELEC)=-20851.192 | | E(HARM)=0.000 E(CDIH)=16.829 E(NCS )=0.000 E(NOE )=79.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.702 E(kin)=35.975 temperature=2.062 | | Etotal =39.051 grad(E)=0.203 E(BOND)=22.452 E(ANGL)=24.627 | | E(DIHE)=4.497 E(IMPR)=11.889 E(VDW )=60.243 E(ELEC)=80.190 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6867.826 E(kin)=6137.654 temperature=351.738 | | Etotal =-13005.480 grad(E)=29.084 E(BOND)=2101.955 E(ANGL)=1727.504 | | E(DIHE)=2907.176 E(IMPR)=331.117 E(VDW )=666.852 E(ELEC)=-20834.783 | | E(HARM)=0.000 E(CDIH)=18.177 E(NCS )=0.000 E(NOE )=76.523 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.907 E(kin)=47.680 temperature=2.732 | | Etotal =112.129 grad(E)=0.249 E(BOND)=29.963 E(ANGL)=33.770 | | E(DIHE)=5.385 E(IMPR)=27.316 E(VDW )=55.803 E(ELEC)=65.412 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7048.895 E(kin)=6168.994 temperature=353.534 | | Etotal =-13217.888 grad(E)=28.810 E(BOND)=2073.772 E(ANGL)=1635.088 | | E(DIHE)=2895.388 E(IMPR)=306.277 E(VDW )=689.253 E(ELEC)=-20909.892 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=75.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7018.662 E(kin)=6116.075 temperature=350.501 | | Etotal =-13134.738 grad(E)=28.933 E(BOND)=2081.612 E(ANGL)=1710.032 | | E(DIHE)=2910.091 E(IMPR)=315.897 E(VDW )=707.754 E(ELEC)=-20953.667 | | E(HARM)=0.000 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=72.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.319 E(kin)=35.087 temperature=2.011 | | Etotal =47.630 grad(E)=0.187 E(BOND)=35.279 E(ANGL)=42.225 | | E(DIHE)=9.550 E(IMPR)=16.738 E(VDW )=16.779 E(ELEC)=32.025 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=6.625 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6918.105 E(kin)=6130.461 temperature=351.325 | | Etotal =-13048.566 grad(E)=29.033 E(BOND)=2095.174 E(ANGL)=1721.680 | | E(DIHE)=2908.148 E(IMPR)=326.044 E(VDW )=680.486 E(ELEC)=-20874.411 | | E(HARM)=0.000 E(CDIH)=19.014 E(NCS )=0.000 E(NOE )=75.300 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.191 E(kin)=45.049 temperature=2.582 | | Etotal =113.362 grad(E)=0.241 E(BOND)=33.247 E(ANGL)=37.715 | | E(DIHE)=7.185 E(IMPR)=25.344 E(VDW )=50.414 E(ELEC)=79.594 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=6.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7141.705 E(kin)=6106.903 temperature=349.975 | | Etotal =-13248.608 grad(E)=28.588 E(BOND)=2030.977 E(ANGL)=1716.872 | | E(DIHE)=2882.297 E(IMPR)=347.820 E(VDW )=757.020 E(ELEC)=-21085.130 | | E(HARM)=0.000 E(CDIH)=20.964 E(NCS )=0.000 E(NOE )=80.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7099.278 E(kin)=6116.394 temperature=350.519 | | Etotal =-13215.671 grad(E)=28.844 E(BOND)=2084.099 E(ANGL)=1713.011 | | E(DIHE)=2884.214 E(IMPR)=317.539 E(VDW )=754.239 E(ELEC)=-21064.951 | | E(HARM)=0.000 E(CDIH)=20.495 E(NCS )=0.000 E(NOE )=75.683 | | 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)=30.937 E(kin)=28.538 temperature=1.635 | | Etotal =39.286 grad(E)=0.126 E(BOND)=27.899 E(ANGL)=33.429 | | E(DIHE)=6.560 E(IMPR)=11.664 E(VDW )=58.092 E(ELEC)=77.280 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=9.207 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6963.398 E(kin)=6126.944 temperature=351.124 | | Etotal =-13090.342 grad(E)=28.986 E(BOND)=2092.405 E(ANGL)=1719.512 | | E(DIHE)=2902.165 E(IMPR)=323.918 E(VDW )=698.924 E(ELEC)=-20922.046 | | E(HARM)=0.000 E(CDIH)=19.384 E(NCS )=0.000 E(NOE )=75.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.352 E(kin)=41.985 temperature=2.406 | | Etotal =123.531 grad(E)=0.233 E(BOND)=32.351 E(ANGL)=36.882 | | E(DIHE)=12.525 E(IMPR)=23.007 E(VDW )=61.398 E(ELEC)=114.244 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=7.593 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.04633 -0.01562 -0.00889 ang. mom. [amu A/ps] : -34612.73897 -29493.00544 -49428.88530 kin. ener. [Kcal/mol] : 0.86389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7438.973 E(kin)=5654.437 temperature=324.045 | | Etotal =-13093.410 grad(E)=28.609 E(BOND)=1994.946 E(ANGL)=1768.973 | | E(DIHE)=2882.297 E(IMPR)=486.948 E(VDW )=757.020 E(ELEC)=-21085.130 | | E(HARM)=0.000 E(CDIH)=20.964 E(NCS )=0.000 E(NOE )=80.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7997.546 E(kin)=5620.800 temperature=322.118 | | Etotal =-13618.346 grad(E)=27.984 E(BOND)=1989.435 E(ANGL)=1598.960 | | E(DIHE)=2898.671 E(IMPR)=346.587 E(VDW )=796.614 E(ELEC)=-21351.027 | | E(HARM)=0.000 E(CDIH)=22.072 E(NCS )=0.000 E(NOE )=80.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7801.481 E(kin)=5739.058 temperature=328.895 | | Etotal =-13540.540 grad(E)=27.846 E(BOND)=1985.967 E(ANGL)=1647.190 | | E(DIHE)=2885.871 E(IMPR)=342.685 E(VDW )=827.979 E(ELEC)=-21330.090 | | E(HARM)=0.000 E(CDIH)=23.797 E(NCS )=0.000 E(NOE )=76.062 | | 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)=183.398 E(kin)=54.436 temperature=3.120 | | Etotal =152.424 grad(E)=0.256 E(BOND)=38.905 E(ANGL)=49.374 | | E(DIHE)=9.432 E(IMPR)=32.206 E(VDW )=31.980 E(ELEC)=79.483 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=8.593 | | 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 710384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8119.072 E(kin)=5648.395 temperature=323.699 | | Etotal =-13767.467 grad(E)=27.618 E(BOND)=1977.782 E(ANGL)=1567.453 | | E(DIHE)=2919.146 E(IMPR)=327.471 E(VDW )=828.608 E(ELEC)=-21484.874 | | E(HARM)=0.000 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=77.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8077.012 E(kin)=5686.283 temperature=325.870 | | Etotal =-13763.295 grad(E)=27.502 E(BOND)=1948.764 E(ANGL)=1592.464 | | E(DIHE)=2911.244 E(IMPR)=330.293 E(VDW )=808.745 E(ELEC)=-21453.637 | | E(HARM)=0.000 E(CDIH)=21.911 E(NCS )=0.000 E(NOE )=76.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.071 E(kin)=36.809 temperature=2.109 | | Etotal =49.671 grad(E)=0.246 E(BOND)=28.363 E(ANGL)=25.450 | | E(DIHE)=9.872 E(IMPR)=12.063 E(VDW )=24.292 E(ELEC)=51.863 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=6.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7939.247 E(kin)=5712.670 temperature=327.383 | | Etotal =-13651.917 grad(E)=27.674 E(BOND)=1967.365 E(ANGL)=1619.827 | | E(DIHE)=2898.557 E(IMPR)=336.489 E(VDW )=818.362 E(ELEC)=-21391.863 | | E(HARM)=0.000 E(CDIH)=22.854 E(NCS )=0.000 E(NOE )=76.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.749 E(kin)=53.436 temperature=3.062 | | Etotal =158.918 grad(E)=0.304 E(BOND)=38.795 E(ANGL)=47.869 | | E(DIHE)=15.942 E(IMPR)=25.095 E(VDW )=29.982 E(ELEC)=91.212 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8174.800 E(kin)=5650.803 temperature=323.837 | | Etotal =-13825.603 grad(E)=27.403 E(BOND)=2002.594 E(ANGL)=1564.946 | | E(DIHE)=2923.597 E(IMPR)=299.113 E(VDW )=772.435 E(ELEC)=-21471.692 | | E(HARM)=0.000 E(CDIH)=17.062 E(NCS )=0.000 E(NOE )=66.341 | | 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)=-8183.544 E(kin)=5677.316 temperature=325.357 | | Etotal =-13860.860 grad(E)=27.376 E(BOND)=1943.730 E(ANGL)=1587.075 | | E(DIHE)=2913.568 E(IMPR)=318.417 E(VDW )=774.309 E(ELEC)=-21487.540 | | E(HARM)=0.000 E(CDIH)=16.187 E(NCS )=0.000 E(NOE )=73.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.451 E(kin)=31.601 temperature=1.811 | | Etotal =31.910 grad(E)=0.171 E(BOND)=27.217 E(ANGL)=26.378 | | E(DIHE)=5.381 E(IMPR)=11.649 E(VDW )=16.936 E(ELEC)=34.392 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=7.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8020.679 E(kin)=5700.886 temperature=326.707 | | Etotal =-13721.565 grad(E)=27.575 E(BOND)=1959.487 E(ANGL)=1608.910 | | E(DIHE)=2903.561 E(IMPR)=330.465 E(VDW )=803.678 E(ELEC)=-21423.756 | | E(HARM)=0.000 E(CDIH)=20.632 E(NCS )=0.000 E(NOE )=75.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.955 E(kin)=50.142 temperature=2.874 | | Etotal =163.944 grad(E)=0.302 E(BOND)=37.073 E(ANGL)=44.699 | | E(DIHE)=15.138 E(IMPR)=23.187 E(VDW )=33.558 E(ELEC)=89.302 | | E(HARM)=0.000 E(CDIH)=4.603 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 | ------------------------------------------------------------------------------- NBONDS: found 711352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8300.016 E(kin)=5720.773 temperature=327.847 | | Etotal =-14020.790 grad(E)=27.045 E(BOND)=1902.642 E(ANGL)=1557.358 | | E(DIHE)=2906.733 E(IMPR)=325.713 E(VDW )=967.966 E(ELEC)=-21767.705 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=74.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8233.773 E(kin)=5688.245 temperature=325.983 | | Etotal =-13922.018 grad(E)=27.331 E(BOND)=1940.047 E(ANGL)=1567.881 | | E(DIHE)=2909.536 E(IMPR)=326.065 E(VDW )=820.337 E(ELEC)=-21582.571 | | E(HARM)=0.000 E(CDIH)=17.828 E(NCS )=0.000 E(NOE )=78.858 | | 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)=48.429 E(kin)=30.292 temperature=1.736 | | Etotal =56.392 grad(E)=0.166 E(BOND)=26.877 E(ANGL)=27.446 | | E(DIHE)=6.123 E(IMPR)=11.639 E(VDW )=75.047 E(ELEC)=102.960 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=6.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8073.953 E(kin)=5697.726 temperature=326.526 | | Etotal =-13771.678 grad(E)=27.514 E(BOND)=1954.627 E(ANGL)=1598.652 | | E(DIHE)=2905.055 E(IMPR)=329.365 E(VDW )=807.843 E(ELEC)=-21463.459 | | E(HARM)=0.000 E(CDIH)=19.931 E(NCS )=0.000 E(NOE )=76.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.923 E(kin)=46.314 temperature=2.654 | | Etotal =168.782 grad(E)=0.294 E(BOND)=35.809 E(ANGL)=44.748 | | E(DIHE)=13.709 E(IMPR)=20.994 E(VDW )=48.007 E(ELEC)=115.588 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=7.711 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.01384 -0.00977 -0.02751 ang. mom. [amu A/ps] : 169310.45905 43563.02026 59647.05180 kin. ener. [Kcal/mol] : 0.36523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8668.363 E(kin)=5210.244 temperature=298.589 | | Etotal =-13878.607 grad(E)=27.214 E(BOND)=1871.823 E(ANGL)=1603.575 | | E(DIHE)=2906.733 E(IMPR)=452.498 E(VDW )=967.966 E(ELEC)=-21767.705 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=74.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9044.439 E(kin)=5217.424 temperature=299.001 | | Etotal =-14261.863 grad(E)=26.950 E(BOND)=1930.219 E(ANGL)=1456.654 | | E(DIHE)=2899.538 E(IMPR)=298.485 E(VDW )=770.219 E(ELEC)=-21707.563 | | E(HARM)=0.000 E(CDIH)=20.946 E(NCS )=0.000 E(NOE )=69.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8907.728 E(kin)=5281.123 temperature=302.651 | | Etotal =-14188.851 grad(E)=26.961 E(BOND)=1890.566 E(ANGL)=1490.619 | | E(DIHE)=2900.951 E(IMPR)=328.524 E(VDW )=813.449 E(ELEC)=-21709.419 | | E(HARM)=0.000 E(CDIH)=17.366 E(NCS )=0.000 E(NOE )=79.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.812 E(kin)=46.073 temperature=2.640 | | Etotal =115.991 grad(E)=0.257 E(BOND)=36.549 E(ANGL)=32.560 | | E(DIHE)=4.217 E(IMPR)=29.535 E(VDW )=83.451 E(ELEC)=48.594 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=5.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9152.020 E(kin)=5252.158 temperature=300.991 | | Etotal =-14404.178 grad(E)=26.712 E(BOND)=1884.600 E(ANGL)=1450.008 | | E(DIHE)=2925.814 E(IMPR)=310.446 E(VDW )=849.461 E(ELEC)=-21924.571 | | E(HARM)=0.000 E(CDIH)=22.369 E(NCS )=0.000 E(NOE )=77.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9107.774 E(kin)=5249.373 temperature=300.832 | | Etotal =-14357.147 grad(E)=26.694 E(BOND)=1876.105 E(ANGL)=1480.874 | | E(DIHE)=2907.767 E(IMPR)=305.413 E(VDW )=810.056 E(ELEC)=-21833.457 | | E(HARM)=0.000 E(CDIH)=19.238 E(NCS )=0.000 E(NOE )=76.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.876 E(kin)=27.867 temperature=1.597 | | Etotal =43.946 grad(E)=0.220 E(BOND)=21.908 E(ANGL)=29.958 | | E(DIHE)=9.232 E(IMPR)=10.766 E(VDW )=30.915 E(ELEC)=71.323 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9007.751 E(kin)=5265.248 temperature=301.742 | | Etotal =-14272.999 grad(E)=26.827 E(BOND)=1883.336 E(ANGL)=1485.747 | | E(DIHE)=2904.359 E(IMPR)=316.969 E(VDW )=811.753 E(ELEC)=-21771.438 | | E(HARM)=0.000 E(CDIH)=18.302 E(NCS )=0.000 E(NOE )=77.973 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.928 E(kin)=41.251 temperature=2.364 | | Etotal =121.546 grad(E)=0.274 E(BOND)=30.986 E(ANGL)=31.663 | | E(DIHE)=7.945 E(IMPR)=25.052 E(VDW )=62.951 E(ELEC)=87.009 | | E(HARM)=0.000 E(CDIH)=4.249 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 714250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9341.367 E(kin)=5267.601 temperature=301.876 | | Etotal =-14608.968 grad(E)=26.738 E(BOND)=1865.629 E(ANGL)=1466.227 | | E(DIHE)=2895.171 E(IMPR)=276.044 E(VDW )=918.265 E(ELEC)=-22132.261 | | E(HARM)=0.000 E(CDIH)=22.815 E(NCS )=0.000 E(NOE )=79.142 | | 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)=-9202.913 E(kin)=5259.341 temperature=301.403 | | Etotal =-14462.255 grad(E)=26.562 E(BOND)=1864.073 E(ANGL)=1483.305 | | E(DIHE)=2905.532 E(IMPR)=287.535 E(VDW )=880.384 E(ELEC)=-21979.489 | | E(HARM)=0.000 E(CDIH)=20.286 E(NCS )=0.000 E(NOE )=76.121 | | 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)=58.653 E(kin)=35.969 temperature=2.061 | | Etotal =84.397 grad(E)=0.300 E(BOND)=23.036 E(ANGL)=27.592 | | E(DIHE)=14.785 E(IMPR)=9.188 E(VDW )=24.718 E(ELEC)=78.006 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9072.805 E(kin)=5263.279 temperature=301.629 | | Etotal =-14336.084 grad(E)=26.739 E(BOND)=1876.915 E(ANGL)=1484.933 | | E(DIHE)=2904.750 E(IMPR)=307.157 E(VDW )=834.630 E(ELEC)=-21840.788 | | E(HARM)=0.000 E(CDIH)=18.963 E(NCS )=0.000 E(NOE )=77.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.545 E(kin)=39.666 temperature=2.273 | | Etotal =142.066 grad(E)=0.309 E(BOND)=29.991 E(ANGL)=30.389 | | E(DIHE)=10.735 E(IMPR)=25.280 E(VDW )=62.388 E(ELEC)=129.207 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9344.778 E(kin)=5201.938 temperature=298.113 | | Etotal =-14546.716 grad(E)=26.600 E(BOND)=1857.248 E(ANGL)=1471.854 | | E(DIHE)=2899.446 E(IMPR)=295.865 E(VDW )=914.141 E(ELEC)=-22069.244 | | E(HARM)=0.000 E(CDIH)=13.910 E(NCS )=0.000 E(NOE )=70.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9377.483 E(kin)=5233.293 temperature=299.910 | | Etotal =-14610.776 grad(E)=26.358 E(BOND)=1851.499 E(ANGL)=1441.964 | | E(DIHE)=2897.685 E(IMPR)=292.191 E(VDW )=977.300 E(ELEC)=-22172.276 | | E(HARM)=0.000 E(CDIH)=19.924 E(NCS )=0.000 E(NOE )=80.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.941 E(kin)=30.237 temperature=1.733 | | Etotal =35.592 grad(E)=0.188 E(BOND)=25.720 E(ANGL)=24.434 | | E(DIHE)=8.430 E(IMPR)=7.943 E(VDW )=42.110 E(ELEC)=68.674 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=5.269 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9148.975 E(kin)=5255.783 temperature=301.199 | | Etotal =-14404.757 grad(E)=26.644 E(BOND)=1870.561 E(ANGL)=1474.190 | | E(DIHE)=2902.984 E(IMPR)=303.416 E(VDW )=870.297 E(ELEC)=-21923.660 | | E(HARM)=0.000 E(CDIH)=19.203 E(NCS )=0.000 E(NOE )=78.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.749 E(kin)=39.714 temperature=2.276 | | Etotal =172.051 grad(E)=0.328 E(BOND)=31.002 E(ANGL)=34.468 | | E(DIHE)=10.657 E(IMPR)=23.175 E(VDW )=84.729 E(ELEC)=185.211 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=5.106 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00755 0.01878 0.01696 ang. mom. [amu A/ps] : -97603.55430 99819.57047 29958.49810 kin. ener. [Kcal/mol] : 0.24395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9627.582 E(kin)=4805.006 temperature=275.366 | | Etotal =-14432.589 grad(E)=26.831 E(BOND)=1827.944 E(ANGL)=1518.357 | | E(DIHE)=2899.446 E(IMPR)=392.794 E(VDW )=914.141 E(ELEC)=-22069.244 | | E(HARM)=0.000 E(CDIH)=13.910 E(NCS )=0.000 E(NOE )=70.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10163.480 E(kin)=4801.773 temperature=275.181 | | Etotal =-14965.253 grad(E)=25.842 E(BOND)=1785.132 E(ANGL)=1374.808 | | E(DIHE)=2911.292 E(IMPR)=275.465 E(VDW )=829.204 E(ELEC)=-22234.061 | | E(HARM)=0.000 E(CDIH)=20.956 E(NCS )=0.000 E(NOE )=71.951 | | 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)=-9981.019 E(kin)=4863.422 temperature=278.714 | | Etotal =-14844.441 grad(E)=26.001 E(BOND)=1787.852 E(ANGL)=1410.358 | | E(DIHE)=2907.435 E(IMPR)=285.196 E(VDW )=869.061 E(ELEC)=-22200.040 | | E(HARM)=0.000 E(CDIH)=19.045 E(NCS )=0.000 E(NOE )=76.652 | | 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)=176.287 E(kin)=48.000 temperature=2.751 | | Etotal =144.178 grad(E)=0.249 E(BOND)=25.468 E(ANGL)=41.861 | | E(DIHE)=6.175 E(IMPR)=19.977 E(VDW )=32.772 E(ELEC)=65.913 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=5.242 | | 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 720309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10287.081 E(kin)=4863.264 temperature=278.705 | | Etotal =-15150.344 grad(E)=25.509 E(BOND)=1767.732 E(ANGL)=1340.357 | | E(DIHE)=2905.436 E(IMPR)=262.605 E(VDW )=843.568 E(ELEC)=-22364.480 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=79.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10225.991 E(kin)=4815.634 temperature=275.975 | | Etotal =-15041.625 grad(E)=25.706 E(BOND)=1762.963 E(ANGL)=1371.779 | | E(DIHE)=2898.034 E(IMPR)=273.069 E(VDW )=873.607 E(ELEC)=-22317.473 | | E(HARM)=0.000 E(CDIH)=20.371 E(NCS )=0.000 E(NOE )=76.026 | | 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)=26.185 E(kin)=32.281 temperature=1.850 | | Etotal =40.828 grad(E)=0.125 E(BOND)=26.388 E(ANGL)=20.010 | | E(DIHE)=6.301 E(IMPR)=10.753 E(VDW )=39.187 E(ELEC)=45.799 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=3.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10103.505 E(kin)=4839.528 temperature=277.344 | | Etotal =-14943.033 grad(E)=25.854 E(BOND)=1775.407 E(ANGL)=1391.068 | | E(DIHE)=2902.735 E(IMPR)=279.132 E(VDW )=871.334 E(ELEC)=-22258.757 | | E(HARM)=0.000 E(CDIH)=19.708 E(NCS )=0.000 E(NOE )=76.339 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.739 E(kin)=47.371 temperature=2.715 | | Etotal =144.732 grad(E)=0.246 E(BOND)=28.764 E(ANGL)=38.059 | | E(DIHE)=7.811 E(IMPR)=17.150 E(VDW )=36.194 E(ELEC)=81.662 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10315.776 E(kin)=4819.442 temperature=276.193 | | Etotal =-15135.218 grad(E)=25.610 E(BOND)=1763.951 E(ANGL)=1319.155 | | E(DIHE)=2908.301 E(IMPR)=287.599 E(VDW )=956.993 E(ELEC)=-22470.420 | | E(HARM)=0.000 E(CDIH)=19.429 E(NCS )=0.000 E(NOE )=79.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10285.652 E(kin)=4801.219 temperature=275.149 | | Etotal =-15086.871 grad(E)=25.640 E(BOND)=1767.074 E(ANGL)=1352.670 | | E(DIHE)=2899.060 E(IMPR)=274.438 E(VDW )=964.432 E(ELEC)=-22442.300 | | E(HARM)=0.000 E(CDIH)=17.251 E(NCS )=0.000 E(NOE )=80.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.157 E(kin)=29.612 temperature=1.697 | | Etotal =36.510 grad(E)=0.111 E(BOND)=22.524 E(ANGL)=25.985 | | E(DIHE)=6.024 E(IMPR)=9.427 E(VDW )=63.542 E(ELEC)=69.144 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=3.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10164.221 E(kin)=4826.758 temperature=276.613 | | Etotal =-14990.979 grad(E)=25.783 E(BOND)=1772.629 E(ANGL)=1378.269 | | E(DIHE)=2901.510 E(IMPR)=277.568 E(VDW )=902.367 E(ELEC)=-22319.938 | | E(HARM)=0.000 E(CDIH)=18.889 E(NCS )=0.000 E(NOE )=77.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.753 E(kin)=45.983 temperature=2.635 | | Etotal =137.866 grad(E)=0.234 E(BOND)=27.132 E(ANGL)=38.966 | | E(DIHE)=7.468 E(IMPR)=15.185 E(VDW )=64.384 E(ELEC)=116.300 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=4.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10450.286 E(kin)=4844.347 temperature=277.621 | | Etotal =-15294.632 grad(E)=25.357 E(BOND)=1763.861 E(ANGL)=1330.771 | | E(DIHE)=2914.868 E(IMPR)=285.698 E(VDW )=961.538 E(ELEC)=-22638.689 | | E(HARM)=0.000 E(CDIH)=17.129 E(NCS )=0.000 E(NOE )=70.192 | | 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)=-10381.154 E(kin)=4815.503 temperature=275.968 | | Etotal =-15196.656 grad(E)=25.504 E(BOND)=1753.954 E(ANGL)=1344.120 | | E(DIHE)=2910.720 E(IMPR)=287.520 E(VDW )=997.817 E(ELEC)=-22586.412 | | E(HARM)=0.000 E(CDIH)=19.272 E(NCS )=0.000 E(NOE )=76.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.374 E(kin)=30.541 temperature=1.750 | | Etotal =58.459 grad(E)=0.167 E(BOND)=22.496 E(ANGL)=20.933 | | E(DIHE)=7.604 E(IMPR)=10.068 E(VDW )=33.642 E(ELEC)=84.109 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=6.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10218.454 E(kin)=4823.944 temperature=276.451 | | Etotal =-15042.398 grad(E)=25.713 E(BOND)=1767.961 E(ANGL)=1369.732 | | E(DIHE)=2903.812 E(IMPR)=280.056 E(VDW )=926.229 E(ELEC)=-22386.556 | | E(HARM)=0.000 E(CDIH)=18.985 E(NCS )=0.000 E(NOE )=77.384 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.684 E(kin)=42.927 temperature=2.460 | | Etotal =151.794 grad(E)=0.250 E(BOND)=27.276 E(ANGL)=38.301 | | E(DIHE)=8.496 E(IMPR)=14.726 E(VDW )=71.415 E(ELEC)=158.830 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=5.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00729 0.00519 0.00297 ang. mom. [amu A/ps] : -56258.60296 264897.50249 42109.23425 kin. ener. [Kcal/mol] : 0.03109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10829.299 E(kin)=4362.361 temperature=249.999 | | Etotal =-15191.660 grad(E)=25.734 E(BOND)=1735.844 E(ANGL)=1372.694 | | E(DIHE)=2914.868 E(IMPR)=374.764 E(VDW )=961.538 E(ELEC)=-22638.689 | | E(HARM)=0.000 E(CDIH)=17.129 E(NCS )=0.000 E(NOE )=70.192 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11199.061 E(kin)=4381.594 temperature=251.101 | | Etotal =-15580.655 grad(E)=24.923 E(BOND)=1666.791 E(ANGL)=1255.702 | | E(DIHE)=2929.133 E(IMPR)=305.338 E(VDW )=965.968 E(ELEC)=-22793.432 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=76.261 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11122.809 E(kin)=4407.589 temperature=252.591 | | Etotal =-15530.397 grad(E)=24.981 E(BOND)=1673.345 E(ANGL)=1267.791 | | E(DIHE)=2917.966 E(IMPR)=298.281 E(VDW )=973.238 E(ELEC)=-22755.228 | | E(HARM)=0.000 E(CDIH)=19.864 E(NCS )=0.000 E(NOE )=74.346 | | 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)=127.979 E(kin)=55.261 temperature=3.167 | | Etotal =92.656 grad(E)=0.243 E(BOND)=40.159 E(ANGL)=31.664 | | E(DIHE)=8.103 E(IMPR)=18.870 E(VDW )=12.111 E(ELEC)=54.044 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11400.321 E(kin)=4396.030 temperature=251.928 | | Etotal =-15796.350 grad(E)=24.524 E(BOND)=1667.498 E(ANGL)=1225.168 | | E(DIHE)=2905.893 E(IMPR)=280.611 E(VDW )=1075.457 E(ELEC)=-23048.810 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=85.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11341.333 E(kin)=4387.139 temperature=251.419 | | Etotal =-15728.473 grad(E)=24.666 E(BOND)=1664.920 E(ANGL)=1255.602 | | E(DIHE)=2906.375 E(IMPR)=273.415 E(VDW )=1050.995 E(ELEC)=-22972.992 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=79.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.487 E(kin)=34.554 temperature=1.980 | | Etotal =50.744 grad(E)=0.203 E(BOND)=30.713 E(ANGL)=16.351 | | E(DIHE)=8.553 E(IMPR)=8.421 E(VDW )=35.422 E(ELEC)=62.685 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11232.071 E(kin)=4397.364 temperature=252.005 | | Etotal =-15629.435 grad(E)=24.823 E(BOND)=1669.133 E(ANGL)=1261.697 | | E(DIHE)=2912.170 E(IMPR)=285.848 E(VDW )=1012.117 E(ELEC)=-22864.110 | | E(HARM)=0.000 E(CDIH)=16.875 E(NCS )=0.000 E(NOE )=76.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.179 E(kin)=47.206 temperature=2.705 | | Etotal =124.050 grad(E)=0.274 E(BOND)=35.997 E(ANGL)=25.926 | | E(DIHE)=10.149 E(IMPR)=19.185 E(VDW )=47.034 E(ELEC)=123.614 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=5.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11436.078 E(kin)=4315.035 temperature=247.287 | | Etotal =-15751.113 grad(E)=24.756 E(BOND)=1694.865 E(ANGL)=1233.273 | | E(DIHE)=2912.520 E(IMPR)=274.925 E(VDW )=1126.719 E(ELEC)=-23086.001 | | E(HARM)=0.000 E(CDIH)=18.586 E(NCS )=0.000 E(NOE )=74.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11413.813 E(kin)=4365.417 temperature=250.174 | | Etotal =-15779.229 grad(E)=24.533 E(BOND)=1649.742 E(ANGL)=1256.765 | | E(DIHE)=2905.109 E(IMPR)=272.883 E(VDW )=1062.180 E(ELEC)=-23016.602 | | E(HARM)=0.000 E(CDIH)=17.409 E(NCS )=0.000 E(NOE )=73.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.288 E(kin)=21.631 temperature=1.240 | | Etotal =24.750 grad(E)=0.164 E(BOND)=29.721 E(ANGL)=25.201 | | E(DIHE)=4.880 E(IMPR)=9.069 E(VDW )=25.237 E(ELEC)=37.960 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=7.108 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11292.652 E(kin)=4386.715 temperature=251.395 | | Etotal =-15679.366 grad(E)=24.727 E(BOND)=1662.669 E(ANGL)=1260.053 | | E(DIHE)=2909.817 E(IMPR)=281.526 E(VDW )=1028.805 E(ELEC)=-22914.941 | | E(HARM)=0.000 E(CDIH)=17.053 E(NCS )=0.000 E(NOE )=75.652 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.448 E(kin)=43.225 temperature=2.477 | | Etotal =124.296 grad(E)=0.279 E(BOND)=35.240 E(ANGL)=25.791 | | E(DIHE)=9.364 E(IMPR)=17.611 E(VDW )=47.372 E(ELEC)=125.836 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=6.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11524.847 E(kin)=4390.753 temperature=251.626 | | Etotal =-15915.600 grad(E)=24.402 E(BOND)=1663.867 E(ANGL)=1264.040 | | E(DIHE)=2900.227 E(IMPR)=269.001 E(VDW )=1079.736 E(ELEC)=-23196.625 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=88.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11455.797 E(kin)=4374.773 temperature=250.710 | | Etotal =-15830.569 grad(E)=24.509 E(BOND)=1656.656 E(ANGL)=1243.993 | | E(DIHE)=2902.082 E(IMPR)=265.405 E(VDW )=1122.331 E(ELEC)=-23115.799 | | E(HARM)=0.000 E(CDIH)=18.140 E(NCS )=0.000 E(NOE )=76.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.709 E(kin)=24.730 temperature=1.417 | | Etotal =54.245 grad(E)=0.146 E(BOND)=33.518 E(ANGL)=18.656 | | E(DIHE)=5.952 E(IMPR)=8.924 E(VDW )=19.378 E(ELEC)=39.158 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=6.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11333.438 E(kin)=4383.729 temperature=251.223 | | Etotal =-15717.167 grad(E)=24.672 E(BOND)=1661.166 E(ANGL)=1256.038 | | E(DIHE)=2907.883 E(IMPR)=277.496 E(VDW )=1052.186 E(ELEC)=-22965.155 | | E(HARM)=0.000 E(CDIH)=17.324 E(NCS )=0.000 E(NOE )=75.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.310 E(kin)=39.761 temperature=2.279 | | Etotal =128.877 grad(E)=0.269 E(BOND)=34.915 E(ANGL)=25.185 | | E(DIHE)=9.265 E(IMPR)=17.356 E(VDW )=58.455 E(ELEC)=140.797 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=6.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.02845 -0.00222 0.00980 ang. mom. [amu A/ps] : 6414.36522 -71850.15625 37266.55717 kin. ener. [Kcal/mol] : 0.31847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11836.769 E(kin)=3973.013 temperature=227.686 | | Etotal =-15809.782 grad(E)=25.078 E(BOND)=1640.344 E(ANGL)=1305.421 | | E(DIHE)=2900.227 E(IMPR)=356.961 E(VDW )=1079.736 E(ELEC)=-23196.625 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=88.676 | | 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 733809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12319.377 E(kin)=3933.738 temperature=225.435 | | Etotal =-16253.114 grad(E)=24.009 E(BOND)=1616.661 E(ANGL)=1154.087 | | E(DIHE)=2908.066 E(IMPR)=271.856 E(VDW )=1109.633 E(ELEC)=-23409.530 | | E(HARM)=0.000 E(CDIH)=19.558 E(NCS )=0.000 E(NOE )=76.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12155.049 E(kin)=3984.113 temperature=228.322 | | Etotal =-16139.163 grad(E)=24.196 E(BOND)=1600.643 E(ANGL)=1181.447 | | E(DIHE)=2900.390 E(IMPR)=268.837 E(VDW )=1093.435 E(ELEC)=-23279.077 | | E(HARM)=0.000 E(CDIH)=18.868 E(NCS )=0.000 E(NOE )=76.294 | | 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)=146.910 E(kin)=40.453 temperature=2.318 | | Etotal =117.738 grad(E)=0.287 E(BOND)=33.559 E(ANGL)=39.225 | | E(DIHE)=5.693 E(IMPR)=14.753 E(VDW )=18.758 E(ELEC)=84.032 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12463.041 E(kin)=3965.870 temperature=227.277 | | Etotal =-16428.911 grad(E)=23.681 E(BOND)=1589.298 E(ANGL)=1127.749 | | E(DIHE)=2906.080 E(IMPR)=283.489 E(VDW )=1055.201 E(ELEC)=-23483.299 | | E(HARM)=0.000 E(CDIH)=13.967 E(NCS )=0.000 E(NOE )=78.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12405.922 E(kin)=3944.603 temperature=226.058 | | Etotal =-16350.525 grad(E)=23.806 E(BOND)=1580.593 E(ANGL)=1139.839 | | E(DIHE)=2907.647 E(IMPR)=255.920 E(VDW )=1081.379 E(ELEC)=-23408.840 | | E(HARM)=0.000 E(CDIH)=17.061 E(NCS )=0.000 E(NOE )=75.876 | | 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)=43.009 E(kin)=17.881 temperature=1.025 | | Etotal =41.837 grad(E)=0.162 E(BOND)=33.968 E(ANGL)=19.015 | | E(DIHE)=3.462 E(IMPR)=9.738 E(VDW )=13.088 E(ELEC)=40.590 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=4.658 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12280.486 E(kin)=3964.358 temperature=227.190 | | Etotal =-16244.844 grad(E)=24.001 E(BOND)=1590.618 E(ANGL)=1160.643 | | E(DIHE)=2904.018 E(IMPR)=262.379 E(VDW )=1087.407 E(ELEC)=-23343.959 | | E(HARM)=0.000 E(CDIH)=17.965 E(NCS )=0.000 E(NOE )=76.085 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.682 E(kin)=36.991 temperature=2.120 | | Etotal =137.749 grad(E)=0.304 E(BOND)=35.221 E(ANGL)=37.187 | | E(DIHE)=5.947 E(IMPR)=14.069 E(VDW )=17.260 E(ELEC)=92.542 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=4.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12519.196 E(kin)=3961.996 temperature=227.055 | | Etotal =-16481.192 grad(E)=23.383 E(BOND)=1615.928 E(ANGL)=1109.236 | | E(DIHE)=2913.442 E(IMPR)=257.202 E(VDW )=1154.750 E(ELEC)=-23631.406 | | E(HARM)=0.000 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=84.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12497.150 E(kin)=3932.261 temperature=225.351 | | Etotal =-16429.411 grad(E)=23.651 E(BOND)=1577.796 E(ANGL)=1147.407 | | E(DIHE)=2909.546 E(IMPR)=249.092 E(VDW )=1117.805 E(ELEC)=-23519.475 | | E(HARM)=0.000 E(CDIH)=12.180 E(NCS )=0.000 E(NOE )=76.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.784 E(kin)=21.935 temperature=1.257 | | Etotal =23.724 grad(E)=0.186 E(BOND)=33.083 E(ANGL)=17.043 | | E(DIHE)=8.272 E(IMPR)=9.453 E(VDW )=23.503 E(ELEC)=45.840 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=3.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12352.707 E(kin)=3953.659 temperature=226.577 | | Etotal =-16306.366 grad(E)=23.885 E(BOND)=1586.344 E(ANGL)=1156.231 | | E(DIHE)=2905.861 E(IMPR)=257.950 E(VDW )=1097.539 E(ELEC)=-23402.464 | | E(HARM)=0.000 E(CDIH)=16.037 E(NCS )=0.000 E(NOE )=76.137 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.642 E(kin)=36.077 temperature=2.068 | | Etotal =142.855 grad(E)=0.317 E(BOND)=35.048 E(ANGL)=32.522 | | E(DIHE)=7.292 E(IMPR)=14.177 E(VDW )=24.251 E(ELEC)=115.133 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12601.680 E(kin)=3883.002 temperature=222.528 | | Etotal =-16484.682 grad(E)=23.419 E(BOND)=1639.189 E(ANGL)=1121.846 | | E(DIHE)=2920.776 E(IMPR)=257.859 E(VDW )=1181.497 E(ELEC)=-23692.668 | | E(HARM)=0.000 E(CDIH)=12.812 E(NCS )=0.000 E(NOE )=74.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12558.944 E(kin)=3934.578 temperature=225.483 | | Etotal =-16493.521 grad(E)=23.582 E(BOND)=1585.950 E(ANGL)=1134.992 | | E(DIHE)=2919.685 E(IMPR)=245.934 E(VDW )=1188.517 E(ELEC)=-23663.388 | | E(HARM)=0.000 E(CDIH)=15.245 E(NCS )=0.000 E(NOE )=79.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.471 E(kin)=31.847 temperature=1.825 | | Etotal =53.729 grad(E)=0.191 E(BOND)=31.748 E(ANGL)=16.312 | | E(DIHE)=7.291 E(IMPR)=8.253 E(VDW )=9.660 E(ELEC)=43.889 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=5.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12404.266 E(kin)=3948.889 temperature=226.304 | | Etotal =-16353.155 grad(E)=23.809 E(BOND)=1586.246 E(ANGL)=1150.921 | | E(DIHE)=2909.317 E(IMPR)=254.946 E(VDW )=1120.284 E(ELEC)=-23467.695 | | E(HARM)=0.000 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=76.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.490 E(kin)=36.028 temperature=2.065 | | Etotal =150.316 grad(E)=0.319 E(BOND)=34.253 E(ANGL)=30.731 | | E(DIHE)=9.434 E(IMPR)=13.958 E(VDW )=44.904 E(ELEC)=152.277 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.00996 -0.00630 -0.00485 ang. mom. [amu A/ps] :-207205.22282 -29963.12693 -90471.29538 kin. ener. [Kcal/mol] : 0.05685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12928.910 E(kin)=3524.688 temperature=201.993 | | Etotal =-16453.598 grad(E)=23.520 E(BOND)=1613.998 E(ANGL)=1160.045 | | E(DIHE)=2920.776 E(IMPR)=275.934 E(VDW )=1181.497 E(ELEC)=-23692.668 | | E(HARM)=0.000 E(CDIH)=12.812 E(NCS )=0.000 E(NOE )=74.008 | | 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 740818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13396.034 E(kin)=3494.112 temperature=200.241 | | Etotal =-16890.147 grad(E)=22.647 E(BOND)=1560.478 E(ANGL)=1030.910 | | E(DIHE)=2903.811 E(IMPR)=244.024 E(VDW )=1240.145 E(ELEC)=-23963.881 | | E(HARM)=0.000 E(CDIH)=18.316 E(NCS )=0.000 E(NOE )=76.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13220.589 E(kin)=3546.135 temperature=203.222 | | Etotal =-16766.723 grad(E)=22.930 E(BOND)=1535.673 E(ANGL)=1081.465 | | E(DIHE)=2908.472 E(IMPR)=242.567 E(VDW )=1195.949 E(ELEC)=-23826.844 | | E(HARM)=0.000 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=79.465 | | 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)=149.827 E(kin)=31.458 temperature=1.803 | | Etotal =126.717 grad(E)=0.250 E(BOND)=34.399 E(ANGL)=35.647 | | E(DIHE)=6.085 E(IMPR)=11.545 E(VDW )=16.679 E(ELEC)=92.485 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=4.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13527.113 E(kin)=3531.507 temperature=202.384 | | Etotal =-17058.620 grad(E)=22.304 E(BOND)=1489.015 E(ANGL)=1038.605 | | E(DIHE)=2905.753 E(IMPR)=243.222 E(VDW )=1235.563 E(ELEC)=-24067.597 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=77.282 | | 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)=-13458.512 E(kin)=3506.731 temperature=200.964 | | Etotal =-16965.243 grad(E)=22.564 E(BOND)=1502.653 E(ANGL)=1074.725 | | E(DIHE)=2897.185 E(IMPR)=236.272 E(VDW )=1234.791 E(ELEC)=-24002.842 | | E(HARM)=0.000 E(CDIH)=18.695 E(NCS )=0.000 E(NOE )=73.278 | | 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)=36.804 E(kin)=19.342 temperature=1.108 | | Etotal =42.029 grad(E)=0.119 E(BOND)=33.290 E(ANGL)=17.480 | | E(DIHE)=5.790 E(IMPR)=6.032 E(VDW )=18.418 E(ELEC)=47.826 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=2.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13339.551 E(kin)=3526.433 temperature=202.093 | | Etotal =-16865.983 grad(E)=22.747 E(BOND)=1519.163 E(ANGL)=1078.095 | | E(DIHE)=2902.828 E(IMPR)=239.420 E(VDW )=1215.370 E(ELEC)=-23914.843 | | E(HARM)=0.000 E(CDIH)=17.613 E(NCS )=0.000 E(NOE )=76.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.410 E(kin)=32.711 temperature=1.875 | | Etotal =136.983 grad(E)=0.268 E(BOND)=37.661 E(ANGL)=28.275 | | E(DIHE)=8.193 E(IMPR)=9.734 E(VDW )=26.189 E(ELEC)=114.735 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=4.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13560.100 E(kin)=3479.555 temperature=199.407 | | Etotal =-17039.655 grad(E)=22.463 E(BOND)=1519.831 E(ANGL)=1061.295 | | E(DIHE)=2900.194 E(IMPR)=233.873 E(VDW )=1301.410 E(ELEC)=-24166.197 | | E(HARM)=0.000 E(CDIH)=22.234 E(NCS )=0.000 E(NOE )=87.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13559.262 E(kin)=3493.277 temperature=200.193 | | Etotal =-17052.540 grad(E)=22.352 E(BOND)=1494.974 E(ANGL)=1041.259 | | E(DIHE)=2900.613 E(IMPR)=237.698 E(VDW )=1270.244 E(ELEC)=-24088.053 | | E(HARM)=0.000 E(CDIH)=17.623 E(NCS )=0.000 E(NOE )=73.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.682 E(kin)=18.867 temperature=1.081 | | Etotal =18.935 grad(E)=0.200 E(BOND)=32.525 E(ANGL)=14.767 | | E(DIHE)=5.314 E(IMPR)=6.269 E(VDW )=27.087 E(ELEC)=48.105 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=7.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13412.788 E(kin)=3515.381 temperature=201.460 | | Etotal =-16928.169 grad(E)=22.615 E(BOND)=1511.100 E(ANGL)=1065.816 | | E(DIHE)=2902.090 E(IMPR)=238.846 E(VDW )=1233.661 E(ELEC)=-23972.580 | | E(HARM)=0.000 E(CDIH)=17.616 E(NCS )=0.000 E(NOE )=75.282 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.713 E(kin)=32.807 temperature=1.880 | | Etotal =142.699 grad(E)=0.310 E(BOND)=37.792 E(ANGL)=30.120 | | E(DIHE)=7.433 E(IMPR)=8.770 E(VDW )=37.027 E(ELEC)=127.336 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13641.208 E(kin)=3488.561 temperature=199.923 | | Etotal =-17129.769 grad(E)=22.523 E(BOND)=1512.103 E(ANGL)=1047.966 | | E(DIHE)=2880.823 E(IMPR)=230.702 E(VDW )=1269.042 E(ELEC)=-24171.019 | | E(HARM)=0.000 E(CDIH)=20.872 E(NCS )=0.000 E(NOE )=79.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13623.685 E(kin)=3500.369 temperature=200.600 | | Etotal =-17124.054 grad(E)=22.286 E(BOND)=1492.949 E(ANGL)=1043.269 | | E(DIHE)=2885.010 E(IMPR)=231.850 E(VDW )=1293.798 E(ELEC)=-24166.973 | | E(HARM)=0.000 E(CDIH)=19.107 E(NCS )=0.000 E(NOE )=76.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.359 E(kin)=25.919 temperature=1.485 | | Etotal =39.198 grad(E)=0.238 E(BOND)=29.487 E(ANGL)=18.795 | | E(DIHE)=5.833 E(IMPR)=7.884 E(VDW )=29.183 E(ELEC)=35.606 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13465.512 E(kin)=3511.628 temperature=201.245 | | Etotal =-16977.140 grad(E)=22.533 E(BOND)=1506.562 E(ANGL)=1060.180 | | E(DIHE)=2897.820 E(IMPR)=237.097 E(VDW )=1248.695 E(ELEC)=-24021.178 | | E(HARM)=0.000 E(CDIH)=17.989 E(NCS )=0.000 E(NOE )=75.695 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.581 E(kin)=31.897 temperature=1.828 | | Etotal =151.166 grad(E)=0.326 E(BOND)=36.746 E(ANGL)=29.395 | | E(DIHE)=10.230 E(IMPR)=9.078 E(VDW )=43.809 E(ELEC)=139.869 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=5.648 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.02071 0.00386 -0.00544 ang. mom. [amu A/ps] : -4707.67813 76911.05105-150260.87251 kin. ener. [Kcal/mol] : 0.16549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14080.370 E(kin)=3023.859 temperature=173.292 | | Etotal =-17104.230 grad(E)=22.601 E(BOND)=1490.754 E(ANGL)=1083.872 | | E(DIHE)=2880.823 E(IMPR)=241.684 E(VDW )=1269.042 E(ELEC)=-24171.019 | | E(HARM)=0.000 E(CDIH)=20.872 E(NCS )=0.000 E(NOE )=79.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14493.842 E(kin)=3073.557 temperature=176.140 | | Etotal =-17567.399 grad(E)=21.116 E(BOND)=1407.874 E(ANGL)=936.416 | | E(DIHE)=2884.451 E(IMPR)=223.340 E(VDW )=1345.996 E(ELEC)=-24467.146 | | E(HARM)=0.000 E(CDIH)=18.247 E(NCS )=0.000 E(NOE )=83.424 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14319.117 E(kin)=3104.526 temperature=177.915 | | Etotal =-17423.644 grad(E)=21.587 E(BOND)=1421.624 E(ANGL)=986.088 | | E(DIHE)=2884.301 E(IMPR)=216.423 E(VDW )=1310.264 E(ELEC)=-24333.826 | | E(HARM)=0.000 E(CDIH)=17.494 E(NCS )=0.000 E(NOE )=73.988 | | 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)=132.760 E(kin)=26.027 temperature=1.492 | | Etotal =120.645 grad(E)=0.336 E(BOND)=28.708 E(ANGL)=32.708 | | E(DIHE)=5.077 E(IMPR)=7.493 E(VDW )=35.709 E(ELEC)=106.296 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=5.080 | | 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 746970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14603.466 E(kin)=3049.634 temperature=174.769 | | Etotal =-17653.100 grad(E)=21.056 E(BOND)=1412.014 E(ANGL)=927.577 | | E(DIHE)=2899.914 E(IMPR)=216.828 E(VDW )=1373.264 E(ELEC)=-24573.726 | | E(HARM)=0.000 E(CDIH)=16.350 E(NCS )=0.000 E(NOE )=74.679 | | 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)=-14548.633 E(kin)=3066.237 temperature=175.720 | | Etotal =-17614.870 grad(E)=21.193 E(BOND)=1404.007 E(ANGL)=947.770 | | E(DIHE)=2890.128 E(IMPR)=213.109 E(VDW )=1374.863 E(ELEC)=-24533.317 | | E(HARM)=0.000 E(CDIH)=14.618 E(NCS )=0.000 E(NOE )=73.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.743 E(kin)=22.951 temperature=1.315 | | Etotal =37.936 grad(E)=0.195 E(BOND)=22.159 E(ANGL)=22.657 | | E(DIHE)=5.064 E(IMPR)=11.323 E(VDW )=12.000 E(ELEC)=31.596 | | E(HARM)=0.000 E(CDIH)=2.463 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 100 steps ----------------------------- | E(kin)+E(total)=-14433.875 E(kin)=3085.382 temperature=176.818 | | Etotal =-17519.257 grad(E)=21.390 E(BOND)=1412.815 E(ANGL)=966.929 | | E(DIHE)=2887.215 E(IMPR)=214.766 E(VDW )=1342.563 E(ELEC)=-24433.571 | | E(HARM)=0.000 E(CDIH)=16.056 E(NCS )=0.000 E(NOE )=73.970 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.953 E(kin)=31.123 temperature=1.784 | | Etotal =130.916 grad(E)=0.338 E(BOND)=27.114 E(ANGL)=34.039 | | E(DIHE)=5.848 E(IMPR)=9.743 E(VDW )=41.867 E(ELEC)=126.877 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=4.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14616.264 E(kin)=3056.043 temperature=175.136 | | Etotal =-17672.306 grad(E)=20.969 E(BOND)=1402.434 E(ANGL)=940.050 | | E(DIHE)=2894.069 E(IMPR)=204.441 E(VDW )=1380.814 E(ELEC)=-24582.290 | | E(HARM)=0.000 E(CDIH)=14.733 E(NCS )=0.000 E(NOE )=73.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14615.720 E(kin)=3055.510 temperature=175.106 | | Etotal =-17671.230 grad(E)=21.069 E(BOND)=1400.520 E(ANGL)=945.568 | | E(DIHE)=2895.530 E(IMPR)=206.402 E(VDW )=1373.075 E(ELEC)=-24577.327 | | E(HARM)=0.000 E(CDIH)=17.195 E(NCS )=0.000 E(NOE )=67.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.493 E(kin)=21.482 temperature=1.231 | | Etotal =21.302 grad(E)=0.179 E(BOND)=20.634 E(ANGL)=18.066 | | E(DIHE)=3.777 E(IMPR)=6.134 E(VDW )=13.832 E(ELEC)=29.731 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=3.115 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14494.490 E(kin)=3075.425 temperature=176.247 | | Etotal =-17569.915 grad(E)=21.283 E(BOND)=1408.717 E(ANGL)=959.809 | | E(DIHE)=2889.986 E(IMPR)=211.978 E(VDW )=1352.734 E(ELEC)=-24481.490 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=71.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.542 E(kin)=31.589 temperature=1.810 | | Etotal =129.266 grad(E)=0.331 E(BOND)=25.800 E(ANGL)=31.347 | | E(DIHE)=6.551 E(IMPR)=9.559 E(VDW )=37.937 E(ELEC)=124.976 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=4.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14658.290 E(kin)=3040.711 temperature=174.258 | | Etotal =-17699.001 grad(E)=21.223 E(BOND)=1419.453 E(ANGL)=934.442 | | E(DIHE)=2901.388 E(IMPR)=211.478 E(VDW )=1464.733 E(ELEC)=-24711.643 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=65.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14640.824 E(kin)=3059.037 temperature=175.308 | | Etotal =-17699.862 grad(E)=21.020 E(BOND)=1401.619 E(ANGL)=938.692 | | E(DIHE)=2905.003 E(IMPR)=202.540 E(VDW )=1411.847 E(ELEC)=-24641.298 | | E(HARM)=0.000 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=68.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.945 E(kin)=16.918 temperature=0.970 | | Etotal =22.893 grad(E)=0.153 E(BOND)=21.088 E(ANGL)=9.209 | | E(DIHE)=5.148 E(IMPR)=5.479 E(VDW )=22.847 E(ELEC)=38.883 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14531.074 E(kin)=3071.328 temperature=176.012 | | Etotal =-17602.401 grad(E)=21.217 E(BOND)=1406.942 E(ANGL)=954.530 | | E(DIHE)=2893.741 E(IMPR)=209.619 E(VDW )=1367.512 E(ELEC)=-24521.442 | | E(HARM)=0.000 E(CDIH)=15.623 E(NCS )=0.000 E(NOE )=71.074 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.457 E(kin)=29.501 temperature=1.691 | | Etotal =125.815 grad(E)=0.318 E(BOND)=24.897 E(ANGL)=29.013 | | E(DIHE)=9.005 E(IMPR)=9.630 E(VDW )=43.187 E(ELEC)=129.925 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=5.053 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00066 0.00072 0.00628 ang. mom. [amu A/ps] : 204724.24538 -43831.60672 -14406.02298 kin. ener. [Kcal/mol] : 0.01411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15016.571 E(kin)=2651.302 temperature=151.941 | | Etotal =-17667.872 grad(E)=21.372 E(BOND)=1408.673 E(ANGL)=967.562 | | E(DIHE)=2901.388 E(IMPR)=220.266 E(VDW )=1464.733 E(ELEC)=-24711.643 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=65.864 | | 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 751392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15518.882 E(kin)=2617.607 temperature=150.010 | | Etotal =-18136.489 grad(E)=19.814 E(BOND)=1346.822 E(ANGL)=861.529 | | E(DIHE)=2888.290 E(IMPR)=191.860 E(VDW )=1471.370 E(ELEC)=-24979.370 | | E(HARM)=0.000 E(CDIH)=12.434 E(NCS )=0.000 E(NOE )=70.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15345.289 E(kin)=2677.704 temperature=153.454 | | Etotal =-18022.993 grad(E)=20.002 E(BOND)=1335.322 E(ANGL)=859.811 | | E(DIHE)=2898.885 E(IMPR)=194.395 E(VDW )=1429.537 E(ELEC)=-24825.610 | | E(HARM)=0.000 E(CDIH)=13.140 E(NCS )=0.000 E(NOE )=71.526 | | 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)=155.042 E(kin)=42.470 temperature=2.434 | | Etotal =127.315 grad(E)=0.465 E(BOND)=29.410 E(ANGL)=37.843 | | E(DIHE)=5.738 E(IMPR)=5.897 E(VDW )=37.513 E(ELEC)=98.858 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=2.821 | | 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 751550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15616.766 E(kin)=2656.948 temperature=152.265 | | Etotal =-18273.714 grad(E)=19.208 E(BOND)=1334.659 E(ANGL)=798.456 | | E(DIHE)=2890.132 E(IMPR)=180.197 E(VDW )=1483.697 E(ELEC)=-25051.035 | | E(HARM)=0.000 E(CDIH)=14.377 E(NCS )=0.000 E(NOE )=75.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15573.643 E(kin)=2629.443 temperature=150.689 | | Etotal =-18203.086 grad(E)=19.602 E(BOND)=1317.751 E(ANGL)=829.492 | | E(DIHE)=2889.855 E(IMPR)=187.095 E(VDW )=1459.717 E(ELEC)=-24968.040 | | E(HARM)=0.000 E(CDIH)=13.701 E(NCS )=0.000 E(NOE )=67.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.868 E(kin)=22.012 temperature=1.261 | | Etotal =30.682 grad(E)=0.270 E(BOND)=20.214 E(ANGL)=18.701 | | E(DIHE)=4.390 E(IMPR)=7.154 E(VDW )=24.991 E(ELEC)=45.476 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=3.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15459.466 E(kin)=2653.573 temperature=152.071 | | Etotal =-18113.040 grad(E)=19.802 E(BOND)=1326.537 E(ANGL)=844.652 | | E(DIHE)=2894.370 E(IMPR)=190.745 E(VDW )=1444.627 E(ELEC)=-24896.825 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=69.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.186 E(kin)=41.550 temperature=2.381 | | Etotal =129.165 grad(E)=0.429 E(BOND)=26.720 E(ANGL)=33.477 | | E(DIHE)=6.818 E(IMPR)=7.503 E(VDW )=35.264 E(ELEC)=104.843 | | E(HARM)=0.000 E(CDIH)=2.572 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 | ------------------------------------------------------------------------------- NBONDS: found 753512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15658.815 E(kin)=2627.124 temperature=150.556 | | Etotal =-18285.940 grad(E)=19.215 E(BOND)=1304.417 E(ANGL)=797.278 | | E(DIHE)=2893.205 E(IMPR)=184.836 E(VDW )=1484.157 E(ELEC)=-25038.522 | | E(HARM)=0.000 E(CDIH)=18.451 E(NCS )=0.000 E(NOE )=70.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15650.468 E(kin)=2621.980 temperature=150.261 | | Etotal =-18272.448 grad(E)=19.470 E(BOND)=1298.704 E(ANGL)=819.779 | | E(DIHE)=2893.048 E(IMPR)=185.993 E(VDW )=1467.559 E(ELEC)=-25027.163 | | E(HARM)=0.000 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=72.893 | | 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)=12.278 E(kin)=19.516 temperature=1.118 | | Etotal =20.690 grad(E)=0.271 E(BOND)=27.049 E(ANGL)=16.826 | | E(DIHE)=4.169 E(IMPR)=6.998 E(VDW )=15.211 E(ELEC)=30.488 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=5.292 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15523.134 E(kin)=2643.042 temperature=151.468 | | Etotal =-18166.176 grad(E)=19.691 E(BOND)=1317.259 E(ANGL)=836.361 | | E(DIHE)=2893.929 E(IMPR)=189.161 E(VDW )=1452.271 E(ELEC)=-24940.271 | | E(HARM)=0.000 E(CDIH)=14.527 E(NCS )=0.000 E(NOE )=70.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.275 E(kin)=38.726 temperature=2.219 | | Etotal =130.046 grad(E)=0.415 E(BOND)=29.866 E(ANGL)=31.289 | | E(DIHE)=6.097 E(IMPR)=7.673 E(VDW )=31.985 E(ELEC)=106.831 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=4.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15625.993 E(kin)=2607.179 temperature=149.413 | | Etotal =-18233.173 grad(E)=19.588 E(BOND)=1318.417 E(ANGL)=833.769 | | E(DIHE)=2885.355 E(IMPR)=189.583 E(VDW )=1500.074 E(ELEC)=-25050.641 | | E(HARM)=0.000 E(CDIH)=19.296 E(NCS )=0.000 E(NOE )=70.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15654.595 E(kin)=2613.592 temperature=149.780 | | Etotal =-18268.187 grad(E)=19.451 E(BOND)=1299.044 E(ANGL)=826.678 | | E(DIHE)=2887.981 E(IMPR)=182.991 E(VDW )=1524.232 E(ELEC)=-25073.666 | | E(HARM)=0.000 E(CDIH)=16.869 E(NCS )=0.000 E(NOE )=67.683 | | 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)=13.611 E(kin)=14.008 temperature=0.803 | | Etotal =21.546 grad(E)=0.142 E(BOND)=26.466 E(ANGL)=10.234 | | E(DIHE)=3.695 E(IMPR)=7.041 E(VDW )=18.788 E(ELEC)=34.516 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15555.999 E(kin)=2635.680 temperature=151.046 | | Etotal =-18191.679 grad(E)=19.631 E(BOND)=1312.705 E(ANGL)=833.940 | | E(DIHE)=2892.442 E(IMPR)=187.619 E(VDW )=1470.261 E(ELEC)=-24973.620 | | E(HARM)=0.000 E(CDIH)=15.112 E(NCS )=0.000 E(NOE )=69.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.576 E(kin)=36.557 temperature=2.095 | | Etotal =121.455 grad(E)=0.380 E(BOND)=30.105 E(ANGL)=27.893 | | E(DIHE)=6.158 E(IMPR)=7.981 E(VDW )=42.737 E(ELEC)=110.426 | | E(HARM)=0.000 E(CDIH)=2.917 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.02977 -0.00454 -0.00340 ang. mom. [amu A/ps] : 197451.69273 98351.52095-126881.74588 kin. ener. [Kcal/mol] : 0.32117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16020.531 E(kin)=2175.667 temperature=124.683 | | Etotal =-18196.198 grad(E)=19.775 E(BOND)=1318.417 E(ANGL)=864.703 | | E(DIHE)=2885.355 E(IMPR)=195.623 E(VDW )=1500.074 E(ELEC)=-25050.641 | | E(HARM)=0.000 E(CDIH)=19.296 E(NCS )=0.000 E(NOE )=70.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16537.996 E(kin)=2218.176 temperature=127.120 | | Etotal =-18756.172 grad(E)=17.910 E(BOND)=1224.521 E(ANGL)=717.630 | | E(DIHE)=2883.189 E(IMPR)=173.219 E(VDW )=1471.585 E(ELEC)=-25315.571 | | E(HARM)=0.000 E(CDIH)=16.805 E(NCS )=0.000 E(NOE )=72.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16333.156 E(kin)=2245.029 temperature=128.658 | | Etotal =-18578.185 grad(E)=18.328 E(BOND)=1225.341 E(ANGL)=754.114 | | E(DIHE)=2886.257 E(IMPR)=170.279 E(VDW )=1471.467 E(ELEC)=-25174.412 | | E(HARM)=0.000 E(CDIH)=17.154 E(NCS )=0.000 E(NOE )=71.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.505 E(kin)=31.126 temperature=1.784 | | Etotal =136.875 grad(E)=0.435 E(BOND)=25.290 E(ANGL)=26.798 | | E(DIHE)=3.207 E(IMPR)=6.363 E(VDW )=25.473 E(ELEC)=73.913 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=4.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16578.721 E(kin)=2210.905 temperature=126.703 | | Etotal =-18789.627 grad(E)=17.474 E(BOND)=1227.836 E(ANGL)=713.154 | | E(DIHE)=2886.406 E(IMPR)=163.290 E(VDW )=1557.971 E(ELEC)=-25423.908 | | E(HARM)=0.000 E(CDIH)=16.450 E(NCS )=0.000 E(NOE )=69.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16572.181 E(kin)=2185.008 temperature=125.219 | | Etotal =-18757.189 grad(E)=17.839 E(BOND)=1196.478 E(ANGL)=724.573 | | E(DIHE)=2885.187 E(IMPR)=170.081 E(VDW )=1519.358 E(ELEC)=-25342.668 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=73.426 | | 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)=9.862 E(kin)=16.109 temperature=0.923 | | Etotal =17.519 grad(E)=0.234 E(BOND)=20.427 E(ANGL)=13.585 | | E(DIHE)=3.086 E(IMPR)=5.930 E(VDW )=28.790 E(ELEC)=42.832 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16452.668 E(kin)=2215.019 temperature=126.939 | | Etotal =-18667.687 grad(E)=18.084 E(BOND)=1210.909 E(ANGL)=739.344 | | E(DIHE)=2885.722 E(IMPR)=170.180 E(VDW )=1495.413 E(ELEC)=-25258.540 | | E(HARM)=0.000 E(CDIH)=16.765 E(NCS )=0.000 E(NOE )=72.520 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.511 E(kin)=38.920 temperature=2.230 | | Etotal =132.407 grad(E)=0.426 E(BOND)=27.142 E(ANGL)=25.875 | | E(DIHE)=3.192 E(IMPR)=6.151 E(VDW )=36.225 E(ELEC)=103.568 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16594.945 E(kin)=2172.759 temperature=124.517 | | Etotal =-18767.704 grad(E)=17.778 E(BOND)=1234.726 E(ANGL)=726.364 | | E(DIHE)=2891.677 E(IMPR)=169.393 E(VDW )=1568.402 E(ELEC)=-25445.881 | | E(HARM)=0.000 E(CDIH)=15.589 E(NCS )=0.000 E(NOE )=72.026 | | 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)=-16605.264 E(kin)=2182.847 temperature=125.095 | | Etotal =-18788.111 grad(E)=17.766 E(BOND)=1203.320 E(ANGL)=722.885 | | E(DIHE)=2885.225 E(IMPR)=168.899 E(VDW )=1595.062 E(ELEC)=-25444.847 | | E(HARM)=0.000 E(CDIH)=14.328 E(NCS )=0.000 E(NOE )=67.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.916 E(kin)=15.831 temperature=0.907 | | Etotal =15.707 grad(E)=0.143 E(BOND)=20.763 E(ANGL)=12.739 | | E(DIHE)=3.996 E(IMPR)=7.738 E(VDW )=19.908 E(ELEC)=24.761 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=2.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16503.534 E(kin)=2204.295 temperature=126.324 | | Etotal =-18707.828 grad(E)=17.978 E(BOND)=1208.379 E(ANGL)=733.858 | | E(DIHE)=2885.556 E(IMPR)=169.753 E(VDW )=1528.629 E(ELEC)=-25320.643 | | E(HARM)=0.000 E(CDIH)=15.953 E(NCS )=0.000 E(NOE )=70.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.760 E(kin)=36.379 temperature=2.085 | | Etotal =122.444 grad(E)=0.388 E(BOND)=25.449 E(ANGL)=23.678 | | E(DIHE)=3.489 E(IMPR)=6.749 E(VDW )=56.689 E(ELEC)=122.755 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=4.625 | | 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 759525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16622.393 E(kin)=2194.385 temperature=125.756 | | Etotal =-18816.778 grad(E)=17.663 E(BOND)=1196.829 E(ANGL)=722.496 | | E(DIHE)=2884.666 E(IMPR)=177.687 E(VDW )=1504.122 E(ELEC)=-25393.964 | | E(HARM)=0.000 E(CDIH)=19.563 E(NCS )=0.000 E(NOE )=71.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16596.147 E(kin)=2185.087 temperature=125.223 | | Etotal =-18781.234 grad(E)=17.792 E(BOND)=1199.648 E(ANGL)=731.899 | | E(DIHE)=2894.337 E(IMPR)=171.264 E(VDW )=1534.825 E(ELEC)=-25397.238 | | E(HARM)=0.000 E(CDIH)=13.799 E(NCS )=0.000 E(NOE )=70.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.656 E(kin)=11.240 temperature=0.644 | | Etotal =18.467 grad(E)=0.125 E(BOND)=22.277 E(ANGL)=9.572 | | E(DIHE)=8.269 E(IMPR)=6.390 E(VDW )=24.680 E(ELEC)=20.060 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=3.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16526.687 E(kin)=2199.493 temperature=126.049 | | Etotal =-18726.180 grad(E)=17.931 E(BOND)=1206.197 E(ANGL)=733.368 | | E(DIHE)=2887.752 E(IMPR)=170.131 E(VDW )=1530.178 E(ELEC)=-25339.792 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=70.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.534 E(kin)=33.065 temperature=1.895 | | Etotal =111.085 grad(E)=0.351 E(BOND)=24.982 E(ANGL)=21.074 | | E(DIHE)=6.378 E(IMPR)=6.693 E(VDW )=50.692 E(ELEC)=111.813 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=4.415 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.01649 0.00532 0.01975 ang. mom. [amu A/ps] : -45375.81549 -63896.25301 -42051.28391 kin. ener. [Kcal/mol] : 0.24150 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17048.660 E(kin)=1743.537 temperature=99.919 | | Etotal =-18792.197 grad(E)=17.788 E(BOND)=1196.829 E(ANGL)=747.077 | | E(DIHE)=2884.666 E(IMPR)=177.687 E(VDW )=1504.122 E(ELEC)=-25393.964 | | E(HARM)=0.000 E(CDIH)=19.563 E(NCS )=0.000 E(NOE )=71.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17492.779 E(kin)=1770.508 temperature=101.465 | | Etotal =-19263.287 grad(E)=16.089 E(BOND)=1124.595 E(ANGL)=644.846 | | E(DIHE)=2884.506 E(IMPR)=152.974 E(VDW )=1623.578 E(ELEC)=-25771.467 | | E(HARM)=0.000 E(CDIH)=13.050 E(NCS )=0.000 E(NOE )=64.631 | | 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)=-17330.090 E(kin)=1799.200 temperature=103.109 | | Etotal =-19129.290 grad(E)=16.562 E(BOND)=1117.025 E(ANGL)=660.718 | | E(DIHE)=2894.392 E(IMPR)=158.827 E(VDW )=1545.560 E(ELEC)=-25589.734 | | E(HARM)=0.000 E(CDIH)=14.774 E(NCS )=0.000 E(NOE )=69.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.098 E(kin)=33.346 temperature=1.911 | | Etotal =115.738 grad(E)=0.348 E(BOND)=25.342 E(ANGL)=25.612 | | E(DIHE)=5.932 E(IMPR)=6.150 E(VDW )=32.022 E(ELEC)=107.064 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=4.639 | | 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 760354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17578.860 E(kin)=1759.991 temperature=100.862 | | Etotal =-19338.851 grad(E)=15.963 E(BOND)=1140.235 E(ANGL)=615.676 | | E(DIHE)=2883.995 E(IMPR)=148.644 E(VDW )=1655.676 E(ELEC)=-25866.575 | | E(HARM)=0.000 E(CDIH)=14.436 E(NCS )=0.000 E(NOE )=69.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17536.589 E(kin)=1755.268 temperature=100.591 | | Etotal =-19291.857 grad(E)=16.118 E(BOND)=1097.091 E(ANGL)=630.587 | | E(DIHE)=2880.747 E(IMPR)=149.762 E(VDW )=1677.193 E(ELEC)=-25809.899 | | E(HARM)=0.000 E(CDIH)=13.665 E(NCS )=0.000 E(NOE )=68.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.630 E(kin)=13.423 temperature=0.769 | | Etotal =25.620 grad(E)=0.149 E(BOND)=19.044 E(ANGL)=13.182 | | E(DIHE)=2.062 E(IMPR)=6.766 E(VDW )=19.669 E(ELEC)=30.580 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=5.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17433.340 E(kin)=1777.234 temperature=101.850 | | Etotal =-19210.574 grad(E)=16.340 E(BOND)=1107.058 E(ANGL)=645.653 | | E(DIHE)=2887.570 E(IMPR)=154.295 E(VDW )=1611.377 E(ELEC)=-25699.816 | | E(HARM)=0.000 E(CDIH)=14.220 E(NCS )=0.000 E(NOE )=69.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.417 E(kin)=33.594 temperature=1.925 | | Etotal =116.760 grad(E)=0.348 E(BOND)=24.531 E(ANGL)=25.334 | | E(DIHE)=8.140 E(IMPR)=7.896 E(VDW )=70.979 E(ELEC)=135.340 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=5.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17569.988 E(kin)=1751.561 temperature=100.379 | | Etotal =-19321.549 grad(E)=16.082 E(BOND)=1096.201 E(ANGL)=635.432 | | E(DIHE)=2887.807 E(IMPR)=154.635 E(VDW )=1584.820 E(ELEC)=-25762.491 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=66.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17574.341 E(kin)=1743.655 temperature=99.926 | | Etotal =-19317.996 grad(E)=16.044 E(BOND)=1090.444 E(ANGL)=631.594 | | E(DIHE)=2888.176 E(IMPR)=146.596 E(VDW )=1634.708 E(ELEC)=-25791.083 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=67.425 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.715 E(kin)=11.486 temperature=0.658 | | Etotal =14.875 grad(E)=0.120 E(BOND)=15.340 E(ANGL)=8.082 | | E(DIHE)=2.131 E(IMPR)=6.105 E(VDW )=30.228 E(ELEC)=37.884 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=2.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17480.340 E(kin)=1766.041 temperature=101.209 | | Etotal =-19246.381 grad(E)=16.241 E(BOND)=1101.520 E(ANGL)=640.967 | | E(DIHE)=2887.772 E(IMPR)=151.729 E(VDW )=1619.154 E(ELEC)=-25730.239 | | E(HARM)=0.000 E(CDIH)=14.194 E(NCS )=0.000 E(NOE )=68.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.791 E(kin)=32.356 temperature=1.854 | | Etotal =108.290 grad(E)=0.324 E(BOND)=23.259 E(ANGL)=22.217 | | E(DIHE)=6.765 E(IMPR)=8.195 E(VDW )=61.516 E(ELEC)=120.585 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=4.353 | | 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 761406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17523.929 E(kin)=1726.433 temperature=98.939 | | Etotal =-19250.362 grad(E)=16.464 E(BOND)=1114.295 E(ANGL)=661.147 | | E(DIHE)=2878.052 E(IMPR)=152.501 E(VDW )=1631.692 E(ELEC)=-25760.047 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=61.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17556.129 E(kin)=1739.222 temperature=99.672 | | Etotal =-19295.352 grad(E)=16.095 E(BOND)=1092.188 E(ANGL)=632.627 | | E(DIHE)=2886.727 E(IMPR)=151.640 E(VDW )=1576.851 E(ELEC)=-25719.674 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=69.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.785 E(kin)=10.781 temperature=0.618 | | Etotal =22.800 grad(E)=0.158 E(BOND)=13.694 E(ANGL)=11.600 | | E(DIHE)=4.243 E(IMPR)=3.270 E(VDW )=25.085 E(ELEC)=26.124 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17499.287 E(kin)=1759.336 temperature=100.824 | | Etotal =-19258.624 grad(E)=16.204 E(BOND)=1099.187 E(ANGL)=638.882 | | E(DIHE)=2887.511 E(IMPR)=151.707 E(VDW )=1608.578 E(ELEC)=-25727.597 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=68.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.584 E(kin)=30.808 temperature=1.766 | | Etotal =96.822 grad(E)=0.298 E(BOND)=21.655 E(ANGL)=20.417 | | E(DIHE)=6.248 E(IMPR)=7.283 E(VDW )=57.715 E(ELEC)=105.343 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=4.248 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.01547 0.00809 -0.00449 ang. mom. [amu A/ps] : -51572.35167-149608.06370 30201.13215 kin. ener. [Kcal/mol] : 0.11365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17948.441 E(kin)=1301.921 temperature=74.611 | | Etotal =-19250.362 grad(E)=16.464 E(BOND)=1114.295 E(ANGL)=661.147 | | E(DIHE)=2878.052 E(IMPR)=152.501 E(VDW )=1631.692 E(ELEC)=-25760.047 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=61.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18470.014 E(kin)=1327.578 temperature=76.081 | | Etotal =-19797.592 grad(E)=14.232 E(BOND)=1002.034 E(ANGL)=546.518 | | E(DIHE)=2880.597 E(IMPR)=132.139 E(VDW )=1651.929 E(ELEC)=-26084.906 | | E(HARM)=0.000 E(CDIH)=11.697 E(NCS )=0.000 E(NOE )=62.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18272.565 E(kin)=1372.449 temperature=78.653 | | Etotal =-19645.015 grad(E)=14.526 E(BOND)=1025.048 E(ANGL)=565.475 | | E(DIHE)=2880.508 E(IMPR)=130.994 E(VDW )=1628.576 E(ELEC)=-25956.174 | | E(HARM)=0.000 E(CDIH)=13.171 E(NCS )=0.000 E(NOE )=67.387 | | 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)=162.162 E(kin)=33.358 temperature=1.912 | | Etotal =137.577 grad(E)=0.522 E(BOND)=23.239 E(ANGL)=25.968 | | E(DIHE)=4.112 E(IMPR)=4.532 E(VDW )=24.745 E(ELEC)=113.911 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=3.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18521.412 E(kin)=1327.071 temperature=76.052 | | Etotal =-19848.482 grad(E)=13.712 E(BOND)=1027.178 E(ANGL)=530.174 | | E(DIHE)=2878.314 E(IMPR)=131.659 E(VDW )=1725.152 E(ELEC)=-26220.074 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=65.312 | | 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)=-18500.268 E(kin)=1314.451 temperature=75.329 | | Etotal =-19814.719 grad(E)=13.945 E(BOND)=999.873 E(ANGL)=539.966 | | E(DIHE)=2879.666 E(IMPR)=127.240 E(VDW )=1704.938 E(ELEC)=-26142.660 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=63.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.956 E(kin)=14.033 temperature=0.804 | | Etotal =18.398 grad(E)=0.258 E(BOND)=15.861 E(ANGL)=11.740 | | E(DIHE)=2.209 E(IMPR)=5.445 E(VDW )=25.014 E(ELEC)=39.648 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=2.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18386.417 E(kin)=1343.450 temperature=76.991 | | Etotal =-19729.867 grad(E)=14.236 E(BOND)=1012.461 E(ANGL)=552.720 | | E(DIHE)=2880.087 E(IMPR)=129.117 E(VDW )=1666.757 E(ELEC)=-26049.417 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=65.297 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.808 E(kin)=38.676 temperature=2.216 | | Etotal =129.741 grad(E)=0.504 E(BOND)=23.543 E(ANGL)=23.849 | | E(DIHE)=3.328 E(IMPR)=5.350 E(VDW )=45.572 E(ELEC)=126.365 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18515.201 E(kin)=1327.253 temperature=76.062 | | Etotal =-19842.454 grad(E)=13.658 E(BOND)=1013.840 E(ANGL)=534.769 | | E(DIHE)=2879.360 E(IMPR)=128.875 E(VDW )=1724.195 E(ELEC)=-26197.179 | | E(HARM)=0.000 E(CDIH)=14.964 E(NCS )=0.000 E(NOE )=58.723 | | 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)=-18521.248 E(kin)=1307.888 temperature=74.953 | | Etotal =-19829.136 grad(E)=13.881 E(BOND)=1002.173 E(ANGL)=535.974 | | E(DIHE)=2880.801 E(IMPR)=129.636 E(VDW )=1749.734 E(ELEC)=-26206.007 | | E(HARM)=0.000 E(CDIH)=13.172 E(NCS )=0.000 E(NOE )=65.381 | | 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)=9.949 E(kin)=11.946 temperature=0.685 | | Etotal =15.366 grad(E)=0.187 E(BOND)=14.021 E(ANGL)=8.841 | | E(DIHE)=3.037 E(IMPR)=4.972 E(VDW )=14.053 E(ELEC)=18.148 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=4.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18431.360 E(kin)=1331.596 temperature=76.311 | | Etotal =-19762.956 grad(E)=14.118 E(BOND)=1009.032 E(ANGL)=547.138 | | E(DIHE)=2880.325 E(IMPR)=129.290 E(VDW )=1694.416 E(ELEC)=-26101.614 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=65.325 | | 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)=146.722 E(kin)=36.412 temperature=2.087 | | Etotal =116.149 grad(E)=0.457 E(BOND)=21.414 E(ANGL)=21.623 | | E(DIHE)=3.251 E(IMPR)=5.232 E(VDW )=54.593 E(ELEC)=127.296 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18517.232 E(kin)=1306.289 temperature=74.861 | | Etotal =-19823.521 grad(E)=13.869 E(BOND)=1001.914 E(ANGL)=554.832 | | E(DIHE)=2871.787 E(IMPR)=128.262 E(VDW )=1717.097 E(ELEC)=-26185.453 | | E(HARM)=0.000 E(CDIH)=13.561 E(NCS )=0.000 E(NOE )=74.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18521.571 E(kin)=1308.757 temperature=75.002 | | Etotal =-19830.328 grad(E)=13.878 E(BOND)=998.264 E(ANGL)=541.660 | | E(DIHE)=2877.733 E(IMPR)=127.835 E(VDW )=1714.996 E(ELEC)=-26170.856 | | E(HARM)=0.000 E(CDIH)=13.610 E(NCS )=0.000 E(NOE )=66.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.428 E(kin)=7.960 temperature=0.456 | | Etotal =7.869 grad(E)=0.073 E(BOND)=10.851 E(ANGL)=9.954 | | E(DIHE)=5.162 E(IMPR)=3.541 E(VDW )=5.354 E(ELEC)=14.552 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=4.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18453.913 E(kin)=1325.886 temperature=75.984 | | Etotal =-19779.799 grad(E)=14.058 E(BOND)=1006.340 E(ANGL)=545.769 | | E(DIHE)=2879.677 E(IMPR)=128.926 E(VDW )=1699.561 E(ELEC)=-26118.924 | | E(HARM)=0.000 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=65.602 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.945 E(kin)=33.287 temperature=1.908 | | Etotal =104.806 grad(E)=0.411 E(BOND)=19.877 E(ANGL)=19.521 | | E(DIHE)=3.981 E(IMPR)=4.906 E(VDW )=48.186 E(ELEC)=114.477 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=4.035 | | 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] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00870 -0.00516 -0.00281 ang. mom. [amu A/ps] : 100997.25673 112743.58867 30956.59639 kin. ener. [Kcal/mol] : 0.03854 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18974.145 E(kin)=849.376 temperature=48.676 | | Etotal =-19823.521 grad(E)=13.869 E(BOND)=1001.914 E(ANGL)=554.832 | | E(DIHE)=2871.787 E(IMPR)=128.262 E(VDW )=1717.097 E(ELEC)=-26185.453 | | E(HARM)=0.000 E(CDIH)=13.561 E(NCS )=0.000 E(NOE )=74.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19415.855 E(kin)=893.360 temperature=51.197 | | Etotal =-20309.215 grad(E)=11.330 E(BOND)=913.943 E(ANGL)=442.581 | | E(DIHE)=2873.712 E(IMPR)=108.404 E(VDW )=1771.131 E(ELEC)=-26495.956 | | E(HARM)=0.000 E(CDIH)=15.027 E(NCS )=0.000 E(NOE )=61.943 | | 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)=-19251.263 E(kin)=926.780 temperature=53.112 | | Etotal =-20178.043 grad(E)=11.864 E(BOND)=911.208 E(ANGL)=468.532 | | E(DIHE)=2871.980 E(IMPR)=110.600 E(VDW )=1708.006 E(ELEC)=-26328.467 | | E(HARM)=0.000 E(CDIH)=12.871 E(NCS )=0.000 E(NOE )=67.227 | | 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)=138.408 E(kin)=31.598 temperature=1.811 | | Etotal =116.213 grad(E)=0.526 E(BOND)=22.284 E(ANGL)=20.518 | | E(DIHE)=3.092 E(IMPR)=4.326 E(VDW )=22.432 E(ELEC)=86.485 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=3.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19470.403 E(kin)=862.991 temperature=49.456 | | Etotal =-20333.394 grad(E)=11.257 E(BOND)=913.342 E(ANGL)=432.540 | | E(DIHE)=2873.494 E(IMPR)=104.798 E(VDW )=1792.872 E(ELEC)=-26527.358 | | E(HARM)=0.000 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=62.863 | | 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)=-19449.961 E(kin)=878.276 temperature=50.332 | | Etotal =-20328.237 grad(E)=11.279 E(BOND)=893.081 E(ANGL)=440.136 | | E(DIHE)=2874.367 E(IMPR)=106.264 E(VDW )=1806.635 E(ELEC)=-26524.663 | | E(HARM)=0.000 E(CDIH)=13.285 E(NCS )=0.000 E(NOE )=62.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.414 E(kin)=11.828 temperature=0.678 | | Etotal =18.854 grad(E)=0.189 E(BOND)=16.557 E(ANGL)=7.666 | | E(DIHE)=2.282 E(IMPR)=2.792 E(VDW )=10.708 E(ELEC)=16.528 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=2.135 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19350.612 E(kin)=902.528 temperature=51.722 | | Etotal =-20253.140 grad(E)=11.571 E(BOND)=902.144 E(ANGL)=454.334 | | E(DIHE)=2873.174 E(IMPR)=108.432 E(VDW )=1757.321 E(ELEC)=-26426.565 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=64.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.001 E(kin)=34.020 temperature=1.950 | | Etotal =112.116 grad(E)=0.492 E(BOND)=21.622 E(ANGL)=21.011 | | E(DIHE)=2.968 E(IMPR)=4.237 E(VDW )=52.353 E(ELEC)=116.188 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19464.454 E(kin)=878.339 temperature=50.336 | | Etotal =-20342.793 grad(E)=11.292 E(BOND)=892.436 E(ANGL)=444.052 | | E(DIHE)=2867.514 E(IMPR)=107.788 E(VDW )=1767.591 E(ELEC)=-26497.523 | | E(HARM)=0.000 E(CDIH)=14.134 E(NCS )=0.000 E(NOE )=61.214 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19467.959 E(kin)=872.306 temperature=49.990 | | Etotal =-20340.265 grad(E)=11.226 E(BOND)=888.463 E(ANGL)=436.821 | | E(DIHE)=2868.363 E(IMPR)=104.898 E(VDW )=1777.172 E(ELEC)=-26492.758 | | E(HARM)=0.000 E(CDIH)=13.178 E(NCS )=0.000 E(NOE )=63.597 | | 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)=2.750 E(kin)=8.711 temperature=0.499 | | Etotal =8.734 grad(E)=0.127 E(BOND)=13.529 E(ANGL)=6.515 | | E(DIHE)=2.567 E(IMPR)=2.672 E(VDW )=8.894 E(ELEC)=15.407 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19389.728 E(kin)=892.454 temperature=51.145 | | Etotal =-20282.182 grad(E)=11.456 E(BOND)=897.584 E(ANGL)=448.496 | | E(DIHE)=2871.570 E(IMPR)=107.254 E(VDW )=1763.938 E(ELEC)=-26448.629 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=64.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.002 E(kin)=31.620 temperature=1.812 | | Etotal =100.460 grad(E)=0.439 E(BOND)=20.354 E(ANGL)=19.406 | | E(DIHE)=3.635 E(IMPR)=4.138 E(VDW )=44.059 E(ELEC)=100.263 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=3.370 | | 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 768933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19445.605 E(kin)=859.512 temperature=49.257 | | Etotal =-20305.117 grad(E)=11.604 E(BOND)=910.390 E(ANGL)=462.496 | | E(DIHE)=2864.481 E(IMPR)=111.299 E(VDW )=1734.547 E(ELEC)=-26468.440 | | E(HARM)=0.000 E(CDIH)=12.136 E(NCS )=0.000 E(NOE )=67.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19458.162 E(kin)=869.951 temperature=49.855 | | Etotal =-20328.113 grad(E)=11.256 E(BOND)=889.564 E(ANGL)=443.562 | | E(DIHE)=2868.003 E(IMPR)=107.425 E(VDW )=1743.812 E(ELEC)=-26460.096 | | E(HARM)=0.000 E(CDIH)=12.819 E(NCS )=0.000 E(NOE )=66.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.911 E(kin)=6.506 temperature=0.373 | | Etotal =9.232 grad(E)=0.118 E(BOND)=12.246 E(ANGL)=6.510 | | E(DIHE)=2.225 E(IMPR)=2.632 E(VDW )=17.550 E(ELEC)=22.123 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=3.341 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19406.836 E(kin)=886.828 temperature=50.822 | | Etotal =-20293.664 grad(E)=11.406 E(BOND)=895.579 E(ANGL)=447.263 | | E(DIHE)=2870.678 E(IMPR)=107.297 E(VDW )=1758.906 E(ELEC)=-26451.496 | | E(HARM)=0.000 E(CDIH)=13.038 E(NCS )=0.000 E(NOE )=65.070 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.947 E(kin)=29.247 temperature=1.676 | | Etotal =89.365 grad(E)=0.395 E(BOND)=18.980 E(ANGL)=17.252 | | E(DIHE)=3.679 E(IMPR)=3.818 E(VDW )=40.110 E(ELEC)=87.672 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : -0.01867 0.01094 0.00547 ang. mom. [amu A/ps] : -34992.08617 121652.18262 -62775.16656 kin. ener. [Kcal/mol] : 0.17428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19868.057 E(kin)=437.060 temperature=25.047 | | Etotal =-20305.117 grad(E)=11.604 E(BOND)=910.390 E(ANGL)=462.496 | | E(DIHE)=2864.481 E(IMPR)=111.299 E(VDW )=1734.547 E(ELEC)=-26468.440 | | E(HARM)=0.000 E(CDIH)=12.136 E(NCS )=0.000 E(NOE )=67.975 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20340.042 E(kin)=454.711 temperature=26.059 | | Etotal =-20794.752 grad(E)=8.004 E(BOND)=788.544 E(ANGL)=357.512 | | E(DIHE)=2861.054 E(IMPR)=85.748 E(VDW )=1783.289 E(ELEC)=-26745.382 | | E(HARM)=0.000 E(CDIH)=13.028 E(NCS )=0.000 E(NOE )=61.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20172.859 E(kin)=493.669 temperature=28.291 | | Etotal =-20666.529 grad(E)=8.713 E(BOND)=799.136 E(ANGL)=369.530 | | E(DIHE)=2865.453 E(IMPR)=90.604 E(VDW )=1742.036 E(ELEC)=-26610.651 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=64.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.538 E(kin)=33.813 temperature=1.938 | | Etotal =114.901 grad(E)=0.724 E(BOND)=21.974 E(ANGL)=23.347 | | E(DIHE)=2.741 E(IMPR)=4.638 E(VDW )=19.440 E(ELEC)=89.711 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=1.478 | | 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 770806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20401.178 E(kin)=440.576 temperature=25.249 | | Etotal =-20841.754 grad(E)=7.638 E(BOND)=799.740 E(ANGL)=326.729 | | E(DIHE)=2863.704 E(IMPR)=82.971 E(VDW )=1890.777 E(ELEC)=-26884.063 | | E(HARM)=0.000 E(CDIH)=13.279 E(NCS )=0.000 E(NOE )=65.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20376.566 E(kin)=443.308 temperature=25.405 | | Etotal =-20819.874 grad(E)=7.866 E(BOND)=783.747 E(ANGL)=342.478 | | E(DIHE)=2860.181 E(IMPR)=83.320 E(VDW )=1845.323 E(ELEC)=-26810.691 | | E(HARM)=0.000 E(CDIH)=12.200 E(NCS )=0.000 E(NOE )=63.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.177 E(kin)=9.293 temperature=0.533 | | Etotal =16.915 grad(E)=0.284 E(BOND)=12.772 E(ANGL)=8.251 | | E(DIHE)=1.871 E(IMPR)=1.655 E(VDW )=30.301 E(ELEC)=42.894 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=1.967 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20274.713 E(kin)=468.489 temperature=26.848 | | Etotal =-20743.201 grad(E)=8.289 E(BOND)=791.441 E(ANGL)=356.004 | | E(DIHE)=2862.817 E(IMPR)=86.962 E(VDW )=1793.679 E(ELEC)=-26710.671 | | E(HARM)=0.000 E(CDIH)=12.378 E(NCS )=0.000 E(NOE )=64.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.748 E(kin)=35.340 temperature=2.025 | | Etotal =112.351 grad(E)=0.694 E(BOND)=19.550 E(ANGL)=22.125 | | E(DIHE)=3.529 E(IMPR)=5.039 E(VDW )=57.576 E(ELEC)=122.262 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=1.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20398.799 E(kin)=444.017 temperature=25.446 | | Etotal =-20842.816 grad(E)=7.655 E(BOND)=786.573 E(ANGL)=345.705 | | E(DIHE)=2865.981 E(IMPR)=87.653 E(VDW )=1849.993 E(ELEC)=-26851.383 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=59.181 | | 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)=-20401.995 E(kin)=436.053 temperature=24.989 | | Etotal =-20838.048 grad(E)=7.763 E(BOND)=783.089 E(ANGL)=343.379 | | E(DIHE)=2864.948 E(IMPR)=83.877 E(VDW )=1877.255 E(ELEC)=-26864.703 | | E(HARM)=0.000 E(CDIH)=12.647 E(NCS )=0.000 E(NOE )=61.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.417 E(kin)=7.079 temperature=0.406 | | Etotal =7.546 grad(E)=0.204 E(BOND)=12.063 E(ANGL)=5.423 | | E(DIHE)=1.913 E(IMPR)=1.636 E(VDW )=15.198 E(ELEC)=16.363 | | E(HARM)=0.000 E(CDIH)=0.668 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20317.140 E(kin)=457.677 temperature=26.229 | | Etotal =-20774.817 grad(E)=8.114 E(BOND)=788.657 E(ANGL)=351.796 | | E(DIHE)=2863.527 E(IMPR)=85.934 E(VDW )=1821.538 E(ELEC)=-26762.015 | | E(HARM)=0.000 E(CDIH)=12.468 E(NCS )=0.000 E(NOE )=63.278 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.825 E(kin)=32.910 temperature=1.886 | | Etotal =102.144 grad(E)=0.630 E(BOND)=17.855 E(ANGL)=19.276 | | E(DIHE)=3.245 E(IMPR)=4.465 E(VDW )=61.961 E(ELEC)=123.802 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=2.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20365.799 E(kin)=422.846 temperature=24.233 | | Etotal =-20788.645 grad(E)=8.202 E(BOND)=791.341 E(ANGL)=367.851 | | E(DIHE)=2860.287 E(IMPR)=84.454 E(VDW )=1803.000 E(ELEC)=-26775.154 | | E(HARM)=0.000 E(CDIH)=13.614 E(NCS )=0.000 E(NOE )=65.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20387.788 E(kin)=432.008 temperature=24.758 | | Etotal =-20819.796 grad(E)=7.824 E(BOND)=782.436 E(ANGL)=347.789 | | E(DIHE)=2865.784 E(IMPR)=85.165 E(VDW )=1824.035 E(ELEC)=-26802.425 | | E(HARM)=0.000 E(CDIH)=12.508 E(NCS )=0.000 E(NOE )=64.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.923 E(kin)=5.454 temperature=0.313 | | Etotal =13.827 grad(E)=0.139 E(BOND)=9.966 E(ANGL)=5.061 | | E(DIHE)=4.521 E(IMPR)=1.716 E(VDW )=11.758 E(ELEC)=23.762 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=1.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20334.802 E(kin)=451.259 temperature=25.861 | | Etotal =-20786.062 grad(E)=8.041 E(BOND)=787.102 E(ANGL)=350.794 | | E(DIHE)=2864.091 E(IMPR)=85.742 E(VDW )=1822.162 E(ELEC)=-26772.118 | | E(HARM)=0.000 E(CDIH)=12.478 E(NCS )=0.000 E(NOE )=63.687 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.317 E(kin)=30.713 temperature=1.760 | | Etotal =90.841 grad(E)=0.564 E(BOND)=16.468 E(ANGL)=16.973 | | E(DIHE)=3.737 E(IMPR)=3.975 E(VDW )=53.992 E(ELEC)=109.282 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=2.340 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27095 1.60343 36.47929 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20788.645 grad(E)=8.202 E(BOND)=791.341 E(ANGL)=367.851 | | E(DIHE)=2860.287 E(IMPR)=84.454 E(VDW )=1803.000 E(ELEC)=-26775.154 | | E(HARM)=0.000 E(CDIH)=13.614 E(NCS )=0.000 E(NOE )=65.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20796.725 grad(E)=7.960 E(BOND)=787.591 E(ANGL)=364.263 | | E(DIHE)=2860.244 E(IMPR)=83.774 E(VDW )=1802.923 E(ELEC)=-26775.063 | | E(HARM)=0.000 E(CDIH)=13.591 E(NCS )=0.000 E(NOE )=65.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20858.530 grad(E)=5.941 E(BOND)=757.946 E(ANGL)=337.108 | | E(DIHE)=2859.905 E(IMPR)=79.200 E(VDW )=1802.309 E(ELEC)=-26774.247 | | E(HARM)=0.000 E(CDIH)=13.415 E(NCS )=0.000 E(NOE )=65.834 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20927.228 grad(E)=4.712 E(BOND)=715.101 E(ANGL)=309.798 | | E(DIHE)=2859.380 E(IMPR)=80.480 E(VDW )=1801.345 E(ELEC)=-26772.111 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=65.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20942.421 grad(E)=7.706 E(BOND)=691.618 E(ANGL)=302.357 | | E(DIHE)=2858.952 E(IMPR)=98.358 E(VDW )=1799.706 E(ELEC)=-26771.597 | | E(HARM)=0.000 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=65.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20954.653 grad(E)=4.222 E(BOND)=698.241 E(ANGL)=304.479 | | E(DIHE)=2859.099 E(IMPR)=76.620 E(VDW )=1800.305 E(ELEC)=-26771.801 | | E(HARM)=0.000 E(CDIH)=12.989 E(NCS )=0.000 E(NOE )=65.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20985.752 grad(E)=2.385 E(BOND)=684.670 E(ANGL)=295.997 | | E(DIHE)=2858.859 E(IMPR)=70.651 E(VDW )=1798.831 E(ELEC)=-26772.783 | | E(HARM)=0.000 E(CDIH)=12.732 E(NCS )=0.000 E(NOE )=65.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20992.114 grad(E)=2.771 E(BOND)=682.107 E(ANGL)=293.133 | | E(DIHE)=2858.747 E(IMPR)=71.615 E(VDW )=1797.943 E(ELEC)=-26773.478 | | E(HARM)=0.000 E(CDIH)=12.596 E(NCS )=0.000 E(NOE )=65.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21003.110 grad(E)=3.658 E(BOND)=679.395 E(ANGL)=289.145 | | E(DIHE)=2858.082 E(IMPR)=73.552 E(VDW )=1796.174 E(ELEC)=-26777.188 | | E(HARM)=0.000 E(CDIH)=12.637 E(NCS )=0.000 E(NOE )=65.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21004.352 grad(E)=2.693 E(BOND)=679.485 E(ANGL)=289.738 | | E(DIHE)=2858.220 E(IMPR)=70.172 E(VDW )=1796.580 E(ELEC)=-26776.290 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=65.122 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21017.655 grad(E)=2.361 E(BOND)=676.892 E(ANGL)=285.815 | | E(DIHE)=2857.868 E(IMPR)=69.566 E(VDW )=1794.807 E(ELEC)=-26780.355 | | E(HARM)=0.000 E(CDIH)=12.759 E(NCS )=0.000 E(NOE )=64.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21017.967 grad(E)=2.741 E(BOND)=676.887 E(ANGL)=285.360 | | E(DIHE)=2857.815 E(IMPR)=70.773 E(VDW )=1794.511 E(ELEC)=-26781.081 | | E(HARM)=0.000 E(CDIH)=12.793 E(NCS )=0.000 E(NOE )=64.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21035.551 grad(E)=1.784 E(BOND)=675.356 E(ANGL)=280.731 | | E(DIHE)=2858.119 E(IMPR)=66.886 E(VDW )=1792.307 E(ELEC)=-26786.539 | | E(HARM)=0.000 E(CDIH)=12.752 E(NCS )=0.000 E(NOE )=64.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21037.183 grad(E)=2.252 E(BOND)=676.398 E(ANGL)=279.899 | | E(DIHE)=2858.295 E(IMPR)=67.942 E(VDW )=1791.517 E(ELEC)=-26788.776 | | E(HARM)=0.000 E(CDIH)=12.742 E(NCS )=0.000 E(NOE )=64.799 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21050.158 grad(E)=2.534 E(BOND)=675.199 E(ANGL)=276.929 | | E(DIHE)=2858.338 E(IMPR)=68.932 E(VDW )=1789.455 E(ELEC)=-26795.945 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=64.762 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21050.158 grad(E)=2.534 E(BOND)=675.199 E(ANGL)=276.929 | | E(DIHE)=2858.338 E(IMPR)=68.932 E(VDW )=1789.454 E(ELEC)=-26795.946 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=64.762 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21064.805 grad(E)=2.160 E(BOND)=677.387 E(ANGL)=274.689 | | E(DIHE)=2858.183 E(IMPR)=67.260 E(VDW )=1787.260 E(ELEC)=-26806.096 | | E(HARM)=0.000 E(CDIH)=11.717 E(NCS )=0.000 E(NOE )=64.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21065.052 grad(E)=2.451 E(BOND)=678.193 E(ANGL)=274.642 | | E(DIHE)=2858.169 E(IMPR)=68.079 E(VDW )=1786.989 E(ELEC)=-26807.588 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=64.808 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21082.571 grad(E)=1.796 E(BOND)=680.302 E(ANGL)=272.565 | | E(DIHE)=2858.020 E(IMPR)=66.930 E(VDW )=1784.827 E(ELEC)=-26821.728 | | E(HARM)=0.000 E(CDIH)=11.597 E(NCS )=0.000 E(NOE )=64.917 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21083.815 grad(E)=2.264 E(BOND)=682.466 E(ANGL)=273.012 | | E(DIHE)=2857.999 E(IMPR)=68.451 E(VDW )=1784.275 E(ELEC)=-26826.613 | | E(HARM)=0.000 E(CDIH)=11.616 E(NCS )=0.000 E(NOE )=64.979 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21097.103 grad(E)=2.847 E(BOND)=684.369 E(ANGL)=272.688 | | E(DIHE)=2857.636 E(IMPR)=69.709 E(VDW )=1782.809 E(ELEC)=-26841.139 | | E(HARM)=0.000 E(CDIH)=11.623 E(NCS )=0.000 E(NOE )=65.202 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21097.498 grad(E)=2.412 E(BOND)=683.362 E(ANGL)=272.413 | | E(DIHE)=2857.676 E(IMPR)=68.373 E(VDW )=1782.941 E(ELEC)=-26839.037 | | E(HARM)=0.000 E(CDIH)=11.613 E(NCS )=0.000 E(NOE )=65.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21098.792 grad(E)=4.082 E(BOND)=687.518 E(ANGL)=272.510 | | E(DIHE)=2857.500 E(IMPR)=74.168 E(VDW )=1782.458 E(ELEC)=-26849.841 | | E(HARM)=0.000 E(CDIH)=11.615 E(NCS )=0.000 E(NOE )=65.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21104.679 grad(E)=1.810 E(BOND)=684.317 E(ANGL)=271.829 | | E(DIHE)=2857.564 E(IMPR)=66.959 E(VDW )=1782.557 E(ELEC)=-26844.716 | | E(HARM)=0.000 E(CDIH)=11.595 E(NCS )=0.000 E(NOE )=65.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21110.609 grad(E)=1.247 E(BOND)=683.779 E(ANGL)=270.717 | | E(DIHE)=2857.514 E(IMPR)=65.782 E(VDW )=1782.266 E(ELEC)=-26847.394 | | E(HARM)=0.000 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=65.147 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21112.246 grad(E)=1.721 E(BOND)=684.295 E(ANGL)=270.315 | | E(DIHE)=2857.494 E(IMPR)=66.597 E(VDW )=1782.098 E(ELEC)=-26849.717 | | E(HARM)=0.000 E(CDIH)=11.578 E(NCS )=0.000 E(NOE )=65.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21119.375 grad(E)=2.166 E(BOND)=683.722 E(ANGL)=268.934 | | E(DIHE)=2857.486 E(IMPR)=66.845 E(VDW )=1781.695 E(ELEC)=-26854.610 | | E(HARM)=0.000 E(CDIH)=11.695 E(NCS )=0.000 E(NOE )=64.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21119.388 grad(E)=2.262 E(BOND)=683.755 E(ANGL)=268.911 | | E(DIHE)=2857.487 E(IMPR)=67.054 E(VDW )=1781.684 E(ELEC)=-26854.830 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=64.849 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21127.386 grad(E)=1.642 E(BOND)=683.141 E(ANGL)=268.631 | | E(DIHE)=2857.603 E(IMPR)=65.703 E(VDW )=1781.594 E(ELEC)=-26860.478 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=64.603 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21127.503 grad(E)=1.840 E(BOND)=683.245 E(ANGL)=268.733 | | E(DIHE)=2857.624 E(IMPR)=66.121 E(VDW )=1781.612 E(ELEC)=-26861.245 | | E(HARM)=0.000 E(CDIH)=11.834 E(NCS )=0.000 E(NOE )=64.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21135.294 grad(E)=1.138 E(BOND)=680.947 E(ANGL)=268.974 | | E(DIHE)=2857.669 E(IMPR)=64.887 E(VDW )=1781.789 E(ELEC)=-26865.708 | | E(HARM)=0.000 E(CDIH)=11.714 E(NCS )=0.000 E(NOE )=64.432 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21137.291 grad(E)=1.418 E(BOND)=680.643 E(ANGL)=269.996 | | E(DIHE)=2857.738 E(IMPR)=65.617 E(VDW )=1782.115 E(ELEC)=-26869.375 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=64.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21143.240 grad(E)=1.470 E(BOND)=678.329 E(ANGL)=269.030 | | E(DIHE)=2857.901 E(IMPR)=65.394 E(VDW )=1782.585 E(ELEC)=-26872.312 | | E(HARM)=0.000 E(CDIH)=11.599 E(NCS )=0.000 E(NOE )=64.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21143.243 grad(E)=1.506 E(BOND)=678.320 E(ANGL)=269.033 | | E(DIHE)=2857.906 E(IMPR)=65.450 E(VDW )=1782.600 E(ELEC)=-26872.383 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=64.233 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21145.459 grad(E)=2.939 E(BOND)=677.389 E(ANGL)=267.589 | | E(DIHE)=2858.094 E(IMPR)=68.619 E(VDW )=1783.371 E(ELEC)=-26876.434 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=64.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21146.900 grad(E)=1.710 E(BOND)=677.462 E(ANGL)=267.946 | | E(DIHE)=2858.016 E(IMPR)=65.649 E(VDW )=1783.034 E(ELEC)=-26874.875 | | E(HARM)=0.000 E(CDIH)=11.707 E(NCS )=0.000 E(NOE )=64.161 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21152.356 grad(E)=1.163 E(BOND)=677.032 E(ANGL)=266.832 | | E(DIHE)=2858.175 E(IMPR)=64.764 E(VDW )=1783.641 E(ELEC)=-26878.704 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=64.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21154.100 grad(E)=1.578 E(BOND)=677.602 E(ANGL)=266.477 | | E(DIHE)=2858.359 E(IMPR)=65.525 E(VDW )=1784.357 E(ELEC)=-26882.396 | | E(HARM)=0.000 E(CDIH)=11.935 E(NCS )=0.000 E(NOE )=64.041 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21159.478 grad(E)=1.800 E(BOND)=679.001 E(ANGL)=266.559 | | E(DIHE)=2858.803 E(IMPR)=66.384 E(VDW )=1786.077 E(ELEC)=-26891.899 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=64.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21159.562 grad(E)=1.591 E(BOND)=678.718 E(ANGL)=266.459 | | E(DIHE)=2858.748 E(IMPR)=65.861 E(VDW )=1785.866 E(ELEC)=-26890.850 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=64.005 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21164.854 grad(E)=1.580 E(BOND)=680.264 E(ANGL)=266.364 | | E(DIHE)=2859.130 E(IMPR)=66.328 E(VDW )=1787.698 E(ELEC)=-26899.881 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=64.008 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21164.860 grad(E)=1.531 E(BOND)=680.179 E(ANGL)=266.342 | | E(DIHE)=2859.118 E(IMPR)=66.220 E(VDW )=1787.638 E(ELEC)=-26899.608 | | E(HARM)=0.000 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=64.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21169.720 grad(E)=1.470 E(BOND)=681.306 E(ANGL)=265.127 | | E(DIHE)=2859.276 E(IMPR)=66.100 E(VDW )=1789.626 E(ELEC)=-26906.428 | | E(HARM)=0.000 E(CDIH)=11.269 E(NCS )=0.000 E(NOE )=64.005 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21169.720 grad(E)=1.455 E(BOND)=681.285 E(ANGL)=265.132 | | E(DIHE)=2859.274 E(IMPR)=66.073 E(VDW )=1789.605 E(ELEC)=-26906.362 | | E(HARM)=0.000 E(CDIH)=11.269 E(NCS )=0.000 E(NOE )=64.005 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21173.642 grad(E)=1.650 E(BOND)=681.615 E(ANGL)=263.245 | | E(DIHE)=2859.196 E(IMPR)=66.523 E(VDW )=1791.571 E(ELEC)=-26911.374 | | E(HARM)=0.000 E(CDIH)=11.611 E(NCS )=0.000 E(NOE )=63.971 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21173.687 grad(E)=1.485 E(BOND)=681.498 E(ANGL)=263.375 | | E(DIHE)=2859.202 E(IMPR)=66.214 E(VDW )=1791.372 E(ELEC)=-26910.896 | | E(HARM)=0.000 E(CDIH)=11.577 E(NCS )=0.000 E(NOE )=63.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21178.095 grad(E)=1.090 E(BOND)=681.718 E(ANGL)=262.141 | | E(DIHE)=2859.188 E(IMPR)=65.309 E(VDW )=1793.255 E(ELEC)=-26915.467 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=63.910 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21178.151 grad(E)=1.213 E(BOND)=681.876 E(ANGL)=262.064 | | E(DIHE)=2859.191 E(IMPR)=65.460 E(VDW )=1793.506 E(ELEC)=-26916.038 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=63.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21181.555 grad(E)=1.304 E(BOND)=681.706 E(ANGL)=262.126 | | E(DIHE)=2859.214 E(IMPR)=65.407 E(VDW )=1794.880 E(ELEC)=-26920.510 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=63.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21181.626 grad(E)=1.509 E(BOND)=681.791 E(ANGL)=262.207 | | E(DIHE)=2859.220 E(IMPR)=65.691 E(VDW )=1795.121 E(ELEC)=-26921.255 | | E(HARM)=0.000 E(CDIH)=11.775 E(NCS )=0.000 E(NOE )=63.823 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21184.886 grad(E)=1.281 E(BOND)=682.104 E(ANGL)=263.096 | | E(DIHE)=2859.186 E(IMPR)=65.251 E(VDW )=1796.672 E(ELEC)=-26926.654 | | E(HARM)=0.000 E(CDIH)=11.707 E(NCS )=0.000 E(NOE )=63.752 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21184.898 grad(E)=1.204 E(BOND)=682.045 E(ANGL)=263.017 | | E(DIHE)=2859.187 E(IMPR)=65.150 E(VDW )=1796.577 E(ELEC)=-26926.341 | | E(HARM)=0.000 E(CDIH)=11.710 E(NCS )=0.000 E(NOE )=63.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21188.198 grad(E)=0.851 E(BOND)=681.183 E(ANGL)=262.667 | | E(DIHE)=2859.104 E(IMPR)=64.647 E(VDW )=1797.447 E(ELEC)=-26928.810 | | E(HARM)=0.000 E(CDIH)=11.844 E(NCS )=0.000 E(NOE )=63.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21189.873 grad(E)=1.159 E(BOND)=680.972 E(ANGL)=262.812 | | E(DIHE)=2859.010 E(IMPR)=65.034 E(VDW )=1798.758 E(ELEC)=-26932.205 | | E(HARM)=0.000 E(CDIH)=12.061 E(NCS )=0.000 E(NOE )=63.684 | | 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= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21192.870 grad(E)=1.654 E(BOND)=679.225 E(ANGL)=261.545 | | E(DIHE)=2858.907 E(IMPR)=66.126 E(VDW )=1801.175 E(ELEC)=-26935.412 | | E(HARM)=0.000 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=63.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21193.289 grad(E)=1.187 E(BOND)=679.368 E(ANGL)=261.677 | | E(DIHE)=2858.928 E(IMPR)=65.206 E(VDW )=1800.515 E(ELEC)=-26934.585 | | E(HARM)=0.000 E(CDIH)=11.959 E(NCS )=0.000 E(NOE )=63.643 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21194.632 grad(E)=1.838 E(BOND)=678.821 E(ANGL)=261.234 | | E(DIHE)=2859.221 E(IMPR)=66.232 E(VDW )=1802.547 E(ELEC)=-26938.005 | | E(HARM)=0.000 E(CDIH)=11.703 E(NCS )=0.000 E(NOE )=63.615 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21195.415 grad(E)=1.054 E(BOND)=678.803 E(ANGL)=261.213 | | E(DIHE)=2859.106 E(IMPR)=65.012 E(VDW )=1801.757 E(ELEC)=-26936.717 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=63.622 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21197.698 grad(E)=0.713 E(BOND)=678.880 E(ANGL)=260.978 | | E(DIHE)=2859.284 E(IMPR)=64.504 E(VDW )=1802.800 E(ELEC)=-26939.474 | | E(HARM)=0.000 E(CDIH)=11.726 E(NCS )=0.000 E(NOE )=63.603 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21198.025 grad(E)=0.941 E(BOND)=679.186 E(ANGL)=261.007 | | E(DIHE)=2859.388 E(IMPR)=64.690 E(VDW )=1803.393 E(ELEC)=-26940.982 | | E(HARM)=0.000 E(CDIH)=11.697 E(NCS )=0.000 E(NOE )=63.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21200.263 grad(E)=1.170 E(BOND)=679.705 E(ANGL)=260.791 | | E(DIHE)=2859.475 E(IMPR)=64.760 E(VDW )=1804.699 E(ELEC)=-26945.113 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=63.597 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21200.278 grad(E)=1.268 E(BOND)=679.787 E(ANGL)=260.799 | | E(DIHE)=2859.484 E(IMPR)=64.873 E(VDW )=1804.816 E(ELEC)=-26945.470 | | E(HARM)=0.000 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=63.598 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21202.590 grad(E)=0.961 E(BOND)=680.385 E(ANGL)=260.844 | | E(DIHE)=2859.599 E(IMPR)=64.432 E(VDW )=1806.293 E(ELEC)=-26949.661 | | E(HARM)=0.000 E(CDIH)=11.914 E(NCS )=0.000 E(NOE )=63.604 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21202.592 grad(E)=0.987 E(BOND)=680.414 E(ANGL)=260.853 | | E(DIHE)=2859.602 E(IMPR)=64.459 E(VDW )=1806.335 E(ELEC)=-26949.775 | | E(HARM)=0.000 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=63.604 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21204.756 grad(E)=0.681 E(BOND)=679.911 E(ANGL)=260.620 | | E(DIHE)=2859.661 E(IMPR)=64.150 E(VDW )=1807.308 E(ELEC)=-26951.736 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=63.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21205.657 grad(E)=0.920 E(BOND)=679.881 E(ANGL)=260.725 | | E(DIHE)=2859.747 E(IMPR)=64.391 E(VDW )=1808.514 E(ELEC)=-26954.047 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=63.535 | | 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= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-21207.580 grad(E)=1.331 E(BOND)=680.790 E(ANGL)=260.288 | | E(DIHE)=2859.827 E(IMPR)=64.909 E(VDW )=1810.663 E(ELEC)=-26959.004 | | E(HARM)=0.000 E(CDIH)=11.635 E(NCS )=0.000 E(NOE )=63.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21207.741 grad(E)=1.023 E(BOND)=680.462 E(ANGL)=260.304 | | E(DIHE)=2859.804 E(IMPR)=64.454 E(VDW )=1810.184 E(ELEC)=-26957.930 | | E(HARM)=0.000 E(CDIH)=11.624 E(NCS )=0.000 E(NOE )=63.358 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21209.836 grad(E)=0.972 E(BOND)=681.943 E(ANGL)=259.996 | | E(DIHE)=2859.702 E(IMPR)=64.482 E(VDW )=1812.014 E(ELEC)=-26962.895 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=63.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21209.836 grad(E)=0.977 E(BOND)=681.954 E(ANGL)=259.996 | | E(DIHE)=2859.701 E(IMPR)=64.489 E(VDW )=1812.025 E(ELEC)=-26962.924 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=63.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21211.895 grad(E)=0.992 E(BOND)=682.937 E(ANGL)=260.162 | | E(DIHE)=2859.518 E(IMPR)=64.583 E(VDW )=1813.810 E(ELEC)=-26967.621 | | E(HARM)=0.000 E(CDIH)=11.841 E(NCS )=0.000 E(NOE )=62.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21211.908 grad(E)=1.072 E(BOND)=683.052 E(ANGL)=260.198 | | E(DIHE)=2859.505 E(IMPR)=64.686 E(VDW )=1813.963 E(ELEC)=-26968.011 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=62.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21213.708 grad(E)=1.079 E(BOND)=683.358 E(ANGL)=260.702 | | E(DIHE)=2859.341 E(IMPR)=64.734 E(VDW )=1815.960 E(ELEC)=-26972.144 | | E(HARM)=0.000 E(CDIH)=11.714 E(NCS )=0.000 E(NOE )=62.626 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21213.739 grad(E)=0.946 E(BOND)=683.275 E(ANGL)=260.613 | | E(DIHE)=2859.359 E(IMPR)=64.577 E(VDW )=1815.724 E(ELEC)=-26971.667 | | E(HARM)=0.000 E(CDIH)=11.728 E(NCS )=0.000 E(NOE )=62.652 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21215.599 grad(E)=0.693 E(BOND)=682.484 E(ANGL)=260.730 | | E(DIHE)=2859.256 E(IMPR)=64.192 E(VDW )=1817.197 E(ELEC)=-26973.608 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=62.520 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21215.791 grad(E)=0.906 E(BOND)=682.286 E(ANGL)=260.886 | | E(DIHE)=2859.219 E(IMPR)=64.359 E(VDW )=1817.864 E(ELEC)=-26974.459 | | E(HARM)=0.000 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=62.463 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21217.479 grad(E)=1.127 E(BOND)=681.257 E(ANGL)=260.563 | | E(DIHE)=2859.137 E(IMPR)=64.507 E(VDW )=1820.138 E(ELEC)=-26977.108 | | E(HARM)=0.000 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=62.332 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21217.497 grad(E)=1.017 E(BOND)=681.317 E(ANGL)=260.569 | | E(DIHE)=2859.144 E(IMPR)=64.383 E(VDW )=1819.918 E(ELEC)=-26976.858 | | E(HARM)=0.000 E(CDIH)=11.685 E(NCS )=0.000 E(NOE )=62.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21219.168 grad(E)=0.794 E(BOND)=680.981 E(ANGL)=260.363 | | E(DIHE)=2859.177 E(IMPR)=64.134 E(VDW )=1822.130 E(ELEC)=-26980.047 | | E(HARM)=0.000 E(CDIH)=11.826 E(NCS )=0.000 E(NOE )=62.269 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21219.169 grad(E)=0.777 E(BOND)=680.980 E(ANGL)=260.362 | | E(DIHE)=2859.175 E(IMPR)=64.118 E(VDW )=1822.083 E(ELEC)=-26979.981 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=62.270 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21220.644 grad(E)=0.531 E(BOND)=680.902 E(ANGL)=260.494 | | E(DIHE)=2859.266 E(IMPR)=63.788 E(VDW )=1823.418 E(ELEC)=-26982.546 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=62.265 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21221.170 grad(E)=0.718 E(BOND)=681.164 E(ANGL)=260.886 | | E(DIHE)=2859.370 E(IMPR)=63.805 E(VDW )=1824.854 E(ELEC)=-26985.239 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=62.263 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-21222.777 grad(E)=0.985 E(BOND)=680.903 E(ANGL)=260.253 | | E(DIHE)=2859.348 E(IMPR)=64.295 E(VDW )=1827.315 E(ELEC)=-26988.737 | | E(HARM)=0.000 E(CDIH)=11.599 E(NCS )=0.000 E(NOE )=62.247 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21222.783 grad(E)=0.927 E(BOND)=680.891 E(ANGL)=260.272 | | E(DIHE)=2859.349 E(IMPR)=64.217 E(VDW )=1827.169 E(ELEC)=-26988.534 | | E(HARM)=0.000 E(CDIH)=11.605 E(NCS )=0.000 E(NOE )=62.247 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21223.707 grad(E)=1.236 E(BOND)=680.908 E(ANGL)=259.592 | | E(DIHE)=2859.376 E(IMPR)=64.686 E(VDW )=1829.521 E(ELEC)=-26991.601 | | E(HARM)=0.000 E(CDIH)=11.593 E(NCS )=0.000 E(NOE )=62.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21223.913 grad(E)=0.822 E(BOND)=680.830 E(ANGL)=259.743 | | E(DIHE)=2859.366 E(IMPR)=64.205 E(VDW )=1828.809 E(ELEC)=-26990.686 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=62.226 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21225.264 grad(E)=0.559 E(BOND)=680.770 E(ANGL)=259.277 | | E(DIHE)=2859.446 E(IMPR)=63.858 E(VDW )=1830.133 E(ELEC)=-26992.600 | | E(HARM)=0.000 E(CDIH)=11.652 E(NCS )=0.000 E(NOE )=62.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21225.748 grad(E)=0.752 E(BOND)=680.980 E(ANGL)=258.968 | | E(DIHE)=2859.538 E(IMPR)=63.917 E(VDW )=1831.561 E(ELEC)=-26994.613 | | E(HARM)=0.000 E(CDIH)=11.725 E(NCS )=0.000 E(NOE )=62.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21227.322 grad(E)=0.750 E(BOND)=681.796 E(ANGL)=259.050 | | E(DIHE)=2859.556 E(IMPR)=63.769 E(VDW )=1834.122 E(ELEC)=-26999.575 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=62.173 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21227.324 grad(E)=0.774 E(BOND)=681.835 E(ANGL)=259.061 | | E(DIHE)=2859.557 E(IMPR)=63.789 E(VDW )=1834.206 E(ELEC)=-26999.735 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=62.173 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21228.198 grad(E)=1.188 E(BOND)=683.040 E(ANGL)=259.507 | | E(DIHE)=2859.505 E(IMPR)=64.167 E(VDW )=1836.865 E(ELEC)=-27005.255 | | E(HARM)=0.000 E(CDIH)=11.740 E(NCS )=0.000 E(NOE )=62.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21228.414 grad(E)=0.786 E(BOND)=682.581 E(ANGL)=259.309 | | E(DIHE)=2859.519 E(IMPR)=63.732 E(VDW )=1836.036 E(ELEC)=-27003.557 | | E(HARM)=0.000 E(CDIH)=11.752 E(NCS )=0.000 E(NOE )=62.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21229.669 grad(E)=0.608 E(BOND)=683.174 E(ANGL)=259.392 | | E(DIHE)=2859.502 E(IMPR)=63.486 E(VDW )=1837.848 E(ELEC)=-27007.048 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=62.300 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21229.699 grad(E)=0.701 E(BOND)=683.332 E(ANGL)=259.436 | | E(DIHE)=2859.501 E(IMPR)=63.546 E(VDW )=1838.175 E(ELEC)=-27007.669 | | E(HARM)=0.000 E(CDIH)=11.665 E(NCS )=0.000 E(NOE )=62.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21230.864 grad(E)=0.722 E(BOND)=683.266 E(ANGL)=258.849 | | E(DIHE)=2859.429 E(IMPR)=63.591 E(VDW )=1839.988 E(ELEC)=-27010.042 | | E(HARM)=0.000 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=62.421 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21230.885 grad(E)=0.825 E(BOND)=683.291 E(ANGL)=258.783 | | E(DIHE)=2859.419 E(IMPR)=63.689 E(VDW )=1840.268 E(ELEC)=-27010.402 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=62.437 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21232.162 grad(E)=0.714 E(BOND)=683.137 E(ANGL)=258.189 | | E(DIHE)=2859.348 E(IMPR)=63.603 E(VDW )=1842.498 E(ELEC)=-27013.134 | | E(HARM)=0.000 E(CDIH)=11.653 E(NCS )=0.000 E(NOE )=62.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21232.170 grad(E)=0.771 E(BOND)=683.146 E(ANGL)=258.153 | | E(DIHE)=2859.343 E(IMPR)=63.655 E(VDW )=1842.686 E(ELEC)=-27013.361 | | E(HARM)=0.000 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=62.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21233.428 grad(E)=0.771 E(BOND)=683.186 E(ANGL)=258.300 | | E(DIHE)=2859.267 E(IMPR)=63.542 E(VDW )=1844.870 E(ELEC)=-27016.866 | | E(HARM)=0.000 E(CDIH)=11.673 E(NCS )=0.000 E(NOE )=62.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21233.449 grad(E)=0.876 E(BOND)=683.228 E(ANGL)=258.345 | | E(DIHE)=2859.257 E(IMPR)=63.619 E(VDW )=1845.191 E(ELEC)=-27017.374 | | E(HARM)=0.000 E(CDIH)=11.678 E(NCS )=0.000 E(NOE )=62.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21234.600 grad(E)=0.758 E(BOND)=683.707 E(ANGL)=259.060 | | E(DIHE)=2859.141 E(IMPR)=63.365 E(VDW )=1847.666 E(ELEC)=-27021.849 | | E(HARM)=0.000 E(CDIH)=11.705 E(NCS )=0.000 E(NOE )=62.605 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21234.612 grad(E)=0.684 E(BOND)=683.641 E(ANGL)=258.979 | | E(DIHE)=2859.151 E(IMPR)=63.316 E(VDW )=1847.438 E(ELEC)=-27021.442 | | E(HARM)=0.000 E(CDIH)=11.701 E(NCS )=0.000 E(NOE )=62.605 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21235.653 grad(E)=0.479 E(BOND)=683.657 E(ANGL)=259.138 | | E(DIHE)=2859.065 E(IMPR)=63.179 E(VDW )=1848.749 E(ELEC)=-27023.714 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=62.570 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-21235.954 grad(E)=0.669 E(BOND)=683.869 E(ANGL)=259.401 | | E(DIHE)=2858.998 E(IMPR)=63.329 E(VDW )=1849.943 E(ELEC)=-27025.747 | | E(HARM)=0.000 E(CDIH)=11.712 E(NCS )=0.000 E(NOE )=62.541 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21236.872 grad(E)=0.962 E(BOND)=683.347 E(ANGL)=259.042 | | E(DIHE)=2858.921 E(IMPR)=63.675 E(VDW )=1852.583 E(ELEC)=-27028.714 | | E(HARM)=0.000 E(CDIH)=11.777 E(NCS )=0.000 E(NOE )=62.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21236.951 grad(E)=0.738 E(BOND)=683.406 E(ANGL)=259.078 | | E(DIHE)=2858.936 E(IMPR)=63.429 E(VDW )=1851.998 E(ELEC)=-27028.065 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=62.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21237.886 grad(E)=0.712 E(BOND)=682.826 E(ANGL)=258.560 | | E(DIHE)=2858.901 E(IMPR)=63.549 E(VDW )=1854.157 E(ELEC)=-27030.133 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=62.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21237.890 grad(E)=0.669 E(BOND)=682.848 E(ANGL)=258.582 | | E(DIHE)=2858.903 E(IMPR)=63.507 E(VDW )=1854.031 E(ELEC)=-27030.013 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=62.492 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21238.961 grad(E)=0.475 E(BOND)=682.756 E(ANGL)=258.375 | | E(DIHE)=2858.940 E(IMPR)=63.323 E(VDW )=1855.666 E(ELEC)=-27032.186 | | E(HARM)=0.000 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=62.490 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21239.174 grad(E)=0.652 E(BOND)=682.853 E(ANGL)=258.332 | | E(DIHE)=2858.973 E(IMPR)=63.427 E(VDW )=1856.803 E(ELEC)=-27033.674 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=62.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21239.956 grad(E)=1.162 E(BOND)=683.783 E(ANGL)=258.415 | | E(DIHE)=2859.007 E(IMPR)=63.996 E(VDW )=1859.211 E(ELEC)=-27038.420 | | E(HARM)=0.000 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=62.482 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21240.075 grad(E)=0.835 E(BOND)=683.472 E(ANGL)=258.350 | | E(DIHE)=2858.996 E(IMPR)=63.637 E(VDW )=1858.565 E(ELEC)=-27037.160 | | E(HARM)=0.000 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=62.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-21241.137 grad(E)=0.530 E(BOND)=684.226 E(ANGL)=258.431 | | E(DIHE)=2858.984 E(IMPR)=63.472 E(VDW )=1860.273 E(ELEC)=-27040.646 | | E(HARM)=0.000 E(CDIH)=11.643 E(NCS )=0.000 E(NOE )=62.480 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21241.172 grad(E)=0.619 E(BOND)=684.438 E(ANGL)=258.481 | | E(DIHE)=2858.983 E(IMPR)=63.541 E(VDW )=1860.648 E(ELEC)=-27041.402 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=62.480 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21242.112 grad(E)=0.439 E(BOND)=684.229 E(ANGL)=258.240 | | E(DIHE)=2858.951 E(IMPR)=63.405 E(VDW )=1861.777 E(ELEC)=-27042.966 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=62.492 | | 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= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-21242.561 grad(E)=0.602 E(BOND)=684.266 E(ANGL)=258.118 | | E(DIHE)=2858.916 E(IMPR)=63.434 E(VDW )=1863.285 E(ELEC)=-27045.015 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=62.512 | | 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= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-21243.424 grad(E)=0.998 E(BOND)=684.393 E(ANGL)=258.157 | | E(DIHE)=2858.879 E(IMPR)=63.876 E(VDW )=1865.694 E(ELEC)=-27048.622 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=62.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21243.542 grad(E)=0.724 E(BOND)=684.281 E(ANGL)=258.098 | | E(DIHE)=2858.886 E(IMPR)=63.565 E(VDW )=1865.066 E(ELEC)=-27047.694 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=62.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21244.517 grad(E)=0.672 E(BOND)=684.864 E(ANGL)=258.448 | | E(DIHE)=2858.868 E(IMPR)=63.538 E(VDW )=1866.734 E(ELEC)=-27051.028 | | E(HARM)=0.000 E(CDIH)=11.619 E(NCS )=0.000 E(NOE )=62.440 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21244.517 grad(E)=0.668 E(BOND)=684.858 E(ANGL)=258.445 | | E(DIHE)=2858.868 E(IMPR)=63.535 E(VDW )=1866.723 E(ELEC)=-27051.006 | | E(HARM)=0.000 E(CDIH)=11.620 E(NCS )=0.000 E(NOE )=62.441 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21245.500 grad(E)=0.606 E(BOND)=685.484 E(ANGL)=258.756 | | E(DIHE)=2858.836 E(IMPR)=63.350 E(VDW )=1868.082 E(ELEC)=-27054.090 | | E(HARM)=0.000 E(CDIH)=11.714 E(NCS )=0.000 E(NOE )=62.368 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21245.532 grad(E)=0.723 E(BOND)=685.660 E(ANGL)=258.850 | | E(DIHE)=2858.831 E(IMPR)=63.415 E(VDW )=1868.381 E(ELEC)=-27054.759 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=62.353 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21246.459 grad(E)=0.750 E(BOND)=686.164 E(ANGL)=258.909 | | E(DIHE)=2858.666 E(IMPR)=63.443 E(VDW )=1870.033 E(ELEC)=-27057.879 | | E(HARM)=0.000 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=62.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21246.466 grad(E)=0.688 E(BOND)=686.108 E(ANGL)=258.893 | | E(DIHE)=2858.679 E(IMPR)=63.392 E(VDW )=1869.900 E(ELEC)=-27057.632 | | E(HARM)=0.000 E(CDIH)=11.902 E(NCS )=0.000 E(NOE )=62.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21247.452 grad(E)=0.550 E(BOND)=685.885 E(ANGL)=258.600 | | E(DIHE)=2858.553 E(IMPR)=63.414 E(VDW )=1871.321 E(ELEC)=-27059.401 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=62.283 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21247.481 grad(E)=0.646 E(BOND)=685.880 E(ANGL)=258.568 | | E(DIHE)=2858.529 E(IMPR)=63.513 E(VDW )=1871.612 E(ELEC)=-27059.756 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=62.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21248.163 grad(E)=0.852 E(BOND)=685.315 E(ANGL)=258.282 | | E(DIHE)=2858.673 E(IMPR)=63.651 E(VDW )=1873.125 E(ELEC)=-27061.322 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=62.321 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21248.204 grad(E)=0.677 E(BOND)=685.391 E(ANGL)=258.316 | | E(DIHE)=2858.644 E(IMPR)=63.514 E(VDW )=1872.831 E(ELEC)=-27061.022 | | E(HARM)=0.000 E(CDIH)=11.809 E(NCS )=0.000 E(NOE )=62.313 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21249.052 grad(E)=0.488 E(BOND)=684.953 E(ANGL)=258.146 | | E(DIHE)=2858.799 E(IMPR)=63.374 E(VDW )=1874.059 E(ELEC)=-27062.533 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=62.358 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21249.078 grad(E)=0.572 E(BOND)=684.898 E(ANGL)=258.134 | | E(DIHE)=2858.833 E(IMPR)=63.429 E(VDW )=1874.317 E(ELEC)=-27062.846 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=62.368 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21249.971 grad(E)=0.407 E(BOND)=684.747 E(ANGL)=258.083 | | E(DIHE)=2858.739 E(IMPR)=63.432 E(VDW )=1875.481 E(ELEC)=-27064.741 | | E(HARM)=0.000 E(CDIH)=11.892 E(NCS )=0.000 E(NOE )=62.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21250.179 grad(E)=0.567 E(BOND)=684.802 E(ANGL)=258.157 | | E(DIHE)=2858.672 E(IMPR)=63.592 E(VDW )=1876.385 E(ELEC)=-27066.190 | | E(HARM)=0.000 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=62.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-21250.989 grad(E)=0.898 E(BOND)=684.957 E(ANGL)=258.316 | | E(DIHE)=2858.737 E(IMPR)=63.751 E(VDW )=1878.283 E(ELEC)=-27069.294 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=62.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21251.046 grad(E)=0.706 E(BOND)=684.872 E(ANGL)=258.249 | | E(DIHE)=2858.723 E(IMPR)=63.597 E(VDW )=1877.892 E(ELEC)=-27068.664 | | E(HARM)=0.000 E(CDIH)=11.844 E(NCS )=0.000 E(NOE )=62.442 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21251.777 grad(E)=0.693 E(BOND)=685.051 E(ANGL)=258.160 | | E(DIHE)=2858.893 E(IMPR)=63.411 E(VDW )=1879.373 E(ELEC)=-27070.844 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=62.468 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21251.796 grad(E)=0.594 E(BOND)=685.002 E(ANGL)=258.155 | | E(DIHE)=2858.869 E(IMPR)=63.365 E(VDW )=1879.171 E(ELEC)=-27070.550 | | E(HARM)=0.000 E(CDIH)=11.728 E(NCS )=0.000 E(NOE )=62.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21252.553 grad(E)=0.439 E(BOND)=684.908 E(ANGL)=257.658 | | E(DIHE)=2858.883 E(IMPR)=63.315 E(VDW )=1880.067 E(ELEC)=-27071.651 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=62.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21252.705 grad(E)=0.620 E(BOND)=684.946 E(ANGL)=257.381 | | E(DIHE)=2858.895 E(IMPR)=63.462 E(VDW )=1880.692 E(ELEC)=-27072.407 | | E(HARM)=0.000 E(CDIH)=11.828 E(NCS )=0.000 E(NOE )=62.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21253.205 grad(E)=0.987 E(BOND)=685.228 E(ANGL)=256.968 | | E(DIHE)=2858.875 E(IMPR)=63.801 E(VDW )=1882.214 E(ELEC)=-27074.816 | | E(HARM)=0.000 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=62.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21253.332 grad(E)=0.653 E(BOND)=685.092 E(ANGL)=257.067 | | E(DIHE)=2858.880 E(IMPR)=63.501 E(VDW )=1881.738 E(ELEC)=-27074.070 | | E(HARM)=0.000 E(CDIH)=11.937 E(NCS )=0.000 E(NOE )=62.522 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21254.131 grad(E)=0.438 E(BOND)=685.479 E(ANGL)=257.174 | | E(DIHE)=2858.915 E(IMPR)=63.292 E(VDW )=1882.774 E(ELEC)=-27076.256 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=62.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21254.196 grad(E)=0.546 E(BOND)=685.686 E(ANGL)=257.256 | | E(DIHE)=2858.931 E(IMPR)=63.336 E(VDW )=1883.172 E(ELEC)=-27077.081 | | E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=62.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21254.999 grad(E)=0.422 E(BOND)=686.189 E(ANGL)=257.384 | | E(DIHE)=2858.971 E(IMPR)=63.258 E(VDW )=1884.124 E(ELEC)=-27079.293 | | E(HARM)=0.000 E(CDIH)=11.818 E(NCS )=0.000 E(NOE )=62.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21255.086 grad(E)=0.561 E(BOND)=686.502 E(ANGL)=257.493 | | E(DIHE)=2858.991 E(IMPR)=63.346 E(VDW )=1884.562 E(ELEC)=-27080.293 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=62.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21255.746 grad(E)=0.773 E(BOND)=686.712 E(ANGL)=257.111 | | E(DIHE)=2858.977 E(IMPR)=63.540 E(VDW )=1885.965 E(ELEC)=-27082.385 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=62.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21255.793 grad(E)=0.605 E(BOND)=686.628 E(ANGL)=257.165 | | E(DIHE)=2858.979 E(IMPR)=63.391 E(VDW )=1885.674 E(ELEC)=-27081.957 | | E(HARM)=0.000 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=62.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21256.541 grad(E)=0.516 E(BOND)=686.308 E(ANGL)=256.727 | | E(DIHE)=2858.954 E(IMPR)=63.206 E(VDW )=1886.788 E(ELEC)=-27082.986 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=62.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21256.543 grad(E)=0.546 E(BOND)=686.299 E(ANGL)=256.707 | | E(DIHE)=2858.953 E(IMPR)=63.219 E(VDW )=1886.858 E(ELEC)=-27083.049 | | E(HARM)=0.000 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=62.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21257.202 grad(E)=0.608 E(BOND)=685.920 E(ANGL)=256.652 | | E(DIHE)=2858.847 E(IMPR)=63.293 E(VDW )=1887.782 E(ELEC)=-27084.158 | | E(HARM)=0.000 E(CDIH)=11.928 E(NCS )=0.000 E(NOE )=62.535 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21257.205 grad(E)=0.654 E(BOND)=685.902 E(ANGL)=256.655 | | E(DIHE)=2858.839 E(IMPR)=63.326 E(VDW )=1887.854 E(ELEC)=-27084.244 | | E(HARM)=0.000 E(CDIH)=11.927 E(NCS )=0.000 E(NOE )=62.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21257.839 grad(E)=0.524 E(BOND)=685.821 E(ANGL)=257.046 | | E(DIHE)=2858.719 E(IMPR)=63.232 E(VDW )=1888.821 E(ELEC)=-27085.877 | | E(HARM)=0.000 E(CDIH)=11.857 E(NCS )=0.000 E(NOE )=62.542 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21257.840 grad(E)=0.502 E(BOND)=685.819 E(ANGL)=257.026 | | E(DIHE)=2858.724 E(IMPR)=63.220 E(VDW )=1888.780 E(ELEC)=-27085.809 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=62.542 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21258.414 grad(E)=0.386 E(BOND)=685.811 E(ANGL)=257.191 | | E(DIHE)=2858.692 E(IMPR)=63.150 E(VDW )=1889.223 E(ELEC)=-27086.859 | | E(HARM)=0.000 E(CDIH)=11.848 E(NCS )=0.000 E(NOE )=62.529 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21258.633 grad(E)=0.590 E(BOND)=685.940 E(ANGL)=257.464 | | E(DIHE)=2858.661 E(IMPR)=63.238 E(VDW )=1889.720 E(ELEC)=-27088.015 | | E(HARM)=0.000 E(CDIH)=11.843 E(NCS )=0.000 E(NOE )=62.517 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21258.928 grad(E)=0.955 E(BOND)=685.913 E(ANGL)=257.426 | | E(DIHE)=2858.660 E(IMPR)=63.517 E(VDW )=1890.615 E(ELEC)=-27089.435 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=62.469 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21259.120 grad(E)=0.542 E(BOND)=685.881 E(ANGL)=257.412 | | E(DIHE)=2858.659 E(IMPR)=63.183 E(VDW )=1890.267 E(ELEC)=-27088.890 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=62.487 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21259.735 grad(E)=0.368 E(BOND)=685.580 E(ANGL)=257.061 | | E(DIHE)=2858.716 E(IMPR)=63.010 E(VDW )=1890.727 E(ELEC)=-27089.191 | | E(HARM)=0.000 E(CDIH)=11.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21259.955 grad(E)=0.482 E(BOND)=685.414 E(ANGL)=256.788 | | E(DIHE)=2858.779 E(IMPR)=62.981 E(VDW )=1891.222 E(ELEC)=-27089.505 | | E(HARM)=0.000 E(CDIH)=11.951 E(NCS )=0.000 E(NOE )=62.416 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21260.680 grad(E)=0.475 E(BOND)=685.565 E(ANGL)=256.558 | | E(DIHE)=2858.741 E(IMPR)=63.015 E(VDW )=1891.919 E(ELEC)=-27090.745 | | E(HARM)=0.000 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=62.373 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21260.687 grad(E)=0.522 E(BOND)=685.601 E(ANGL)=256.546 | | E(DIHE)=2858.737 E(IMPR)=63.055 E(VDW )=1891.995 E(ELEC)=-27090.877 | | E(HARM)=0.000 E(CDIH)=11.888 E(NCS )=0.000 E(NOE )=62.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21261.238 grad(E)=0.761 E(BOND)=686.296 E(ANGL)=256.489 | | E(DIHE)=2858.659 E(IMPR)=63.373 E(VDW )=1892.813 E(ELEC)=-27093.047 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=62.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21261.274 grad(E)=0.603 E(BOND)=686.127 E(ANGL)=256.481 | | E(DIHE)=2858.674 E(IMPR)=63.222 E(VDW )=1892.649 E(ELEC)=-27092.619 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=62.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21261.816 grad(E)=0.551 E(BOND)=686.670 E(ANGL)=256.475 | | E(DIHE)=2858.646 E(IMPR)=63.338 E(VDW )=1893.334 E(ELEC)=-27094.433 | | E(HARM)=0.000 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=62.308 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21261.819 grad(E)=0.510 E(BOND)=686.623 E(ANGL)=256.470 | | E(DIHE)=2858.647 E(IMPR)=63.302 E(VDW )=1893.284 E(ELEC)=-27094.303 | | E(HARM)=0.000 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=62.310 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21262.372 grad(E)=0.383 E(BOND)=686.679 E(ANGL)=256.431 | | E(DIHE)=2858.635 E(IMPR)=63.211 E(VDW )=1893.729 E(ELEC)=-27095.187 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=62.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21262.493 grad(E)=0.542 E(BOND)=686.806 E(ANGL)=256.457 | | E(DIHE)=2858.629 E(IMPR)=63.275 E(VDW )=1894.061 E(ELEC)=-27095.834 | | E(HARM)=0.000 E(CDIH)=11.853 E(NCS )=0.000 E(NOE )=62.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21262.933 grad(E)=0.742 E(BOND)=686.874 E(ANGL)=256.392 | | E(DIHE)=2858.506 E(IMPR)=63.338 E(VDW )=1894.769 E(ELEC)=-27096.859 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=62.209 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21262.993 grad(E)=0.532 E(BOND)=686.827 E(ANGL)=256.389 | | E(DIHE)=2858.537 E(IMPR)=63.202 E(VDW )=1894.584 E(ELEC)=-27096.596 | | E(HARM)=0.000 E(CDIH)=11.841 E(NCS )=0.000 E(NOE )=62.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21263.599 grad(E)=0.389 E(BOND)=686.877 E(ANGL)=256.342 | | E(DIHE)=2858.405 E(IMPR)=63.086 E(VDW )=1895.044 E(ELEC)=-27097.367 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=62.198 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21263.664 grad(E)=0.501 E(BOND)=686.967 E(ANGL)=256.364 | | E(DIHE)=2858.347 E(IMPR)=63.122 E(VDW )=1895.256 E(ELEC)=-27097.715 | | E(HARM)=0.000 E(CDIH)=11.807 E(NCS )=0.000 E(NOE )=62.188 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21264.117 grad(E)=0.672 E(BOND)=687.203 E(ANGL)=256.367 | | E(DIHE)=2858.305 E(IMPR)=63.178 E(VDW )=1895.921 E(ELEC)=-27099.103 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=62.199 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21264.151 grad(E)=0.521 E(BOND)=687.131 E(ANGL)=256.353 | | E(DIHE)=2858.313 E(IMPR)=63.078 E(VDW )=1895.780 E(ELEC)=-27098.813 | | E(HARM)=0.000 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=62.196 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21264.744 grad(E)=0.397 E(BOND)=687.158 E(ANGL)=256.344 | | E(DIHE)=2858.358 E(IMPR)=62.932 E(VDW )=1896.326 E(ELEC)=-27099.914 | | E(HARM)=0.000 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=62.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21264.774 grad(E)=0.485 E(BOND)=687.205 E(ANGL)=256.365 | | E(DIHE)=2858.372 E(IMPR)=62.958 E(VDW )=1896.482 E(ELEC)=-27100.222 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=62.230 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21265.297 grad(E)=0.559 E(BOND)=686.783 E(ANGL)=256.318 | | E(DIHE)=2858.284 E(IMPR)=62.919 E(VDW )=1897.087 E(ELEC)=-27100.735 | | E(HARM)=0.000 E(CDIH)=11.813 E(NCS )=0.000 E(NOE )=62.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21265.297 grad(E)=0.549 E(BOND)=686.789 E(ANGL)=256.318 | | E(DIHE)=2858.285 E(IMPR)=62.913 E(VDW )=1897.075 E(ELEC)=-27100.725 | | E(HARM)=0.000 E(CDIH)=11.814 E(NCS )=0.000 E(NOE )=62.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21265.737 grad(E)=0.578 E(BOND)=686.263 E(ANGL)=256.199 | | E(DIHE)=2858.135 E(IMPR)=62.917 E(VDW )=1897.654 E(ELEC)=-27100.888 | | E(HARM)=0.000 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=62.209 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21265.749 grad(E)=0.494 E(BOND)=686.320 E(ANGL)=256.207 | | E(DIHE)=2858.155 E(IMPR)=62.870 E(VDW )=1897.575 E(ELEC)=-27100.866 | | E(HARM)=0.000 E(CDIH)=11.778 E(NCS )=0.000 E(NOE )=62.212 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21266.247 grad(E)=0.341 E(BOND)=686.030 E(ANGL)=256.128 | | E(DIHE)=2858.079 E(IMPR)=62.737 E(VDW )=1897.957 E(ELEC)=-27101.109 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=62.178 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21266.340 grad(E)=0.454 E(BOND)=685.909 E(ANGL)=256.113 | | E(DIHE)=2858.030 E(IMPR)=62.766 E(VDW )=1898.214 E(ELEC)=-27101.267 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=62.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21266.819 grad(E)=0.585 E(BOND)=686.003 E(ANGL)=256.119 | | E(DIHE)=2857.997 E(IMPR)=62.879 E(VDW )=1898.691 E(ELEC)=-27102.398 | | E(HARM)=0.000 E(CDIH)=11.762 E(NCS )=0.000 E(NOE )=62.128 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21266.820 grad(E)=0.563 E(BOND)=685.995 E(ANGL)=256.116 | | E(DIHE)=2857.999 E(IMPR)=62.863 E(VDW )=1898.673 E(ELEC)=-27102.356 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=62.129 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.337 grad(E)=0.417 E(BOND)=686.276 E(ANGL)=256.156 | | E(DIHE)=2857.917 E(IMPR)=62.910 E(VDW )=1899.084 E(ELEC)=-27103.586 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=62.117 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21267.340 grad(E)=0.449 E(BOND)=686.307 E(ANGL)=256.165 | | E(DIHE)=2857.910 E(IMPR)=62.938 E(VDW )=1899.119 E(ELEC)=-27103.687 | | E(HARM)=0.000 E(CDIH)=11.792 E(NCS )=0.000 E(NOE )=62.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.832 grad(E)=0.314 E(BOND)=686.381 E(ANGL)=256.076 | | E(DIHE)=2857.843 E(IMPR)=62.896 E(VDW )=1899.360 E(ELEC)=-27104.263 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=62.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-21268.017 grad(E)=0.422 E(BOND)=686.600 E(ANGL)=256.060 | | E(DIHE)=2857.773 E(IMPR)=62.960 E(VDW )=1899.634 E(ELEC)=-27104.894 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=62.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-21268.504 grad(E)=0.637 E(BOND)=686.748 E(ANGL)=255.664 | | E(DIHE)=2857.816 E(IMPR)=63.054 E(VDW )=1899.858 E(ELEC)=-27105.425 | | E(HARM)=0.000 E(CDIH)=11.638 E(NCS )=0.000 E(NOE )=62.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21268.523 grad(E)=0.531 E(BOND)=686.697 E(ANGL)=255.712 | | E(DIHE)=2857.808 E(IMPR)=62.989 E(VDW )=1899.820 E(ELEC)=-27105.339 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=62.139 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21268.850 grad(E)=0.645 E(BOND)=686.978 E(ANGL)=255.425 | | E(DIHE)=2857.885 E(IMPR)=63.038 E(VDW )=1899.933 E(ELEC)=-27105.926 | | E(HARM)=0.000 E(CDIH)=11.636 E(NCS )=0.000 E(NOE )=62.180 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21268.897 grad(E)=0.459 E(BOND)=686.880 E(ANGL)=255.486 | | E(DIHE)=2857.864 E(IMPR)=62.936 E(VDW )=1899.902 E(ELEC)=-27105.773 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=62.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.304 grad(E)=0.329 E(BOND)=687.035 E(ANGL)=255.387 | | E(DIHE)=2857.940 E(IMPR)=62.830 E(VDW )=1899.929 E(ELEC)=-27106.311 | | E(HARM)=0.000 E(CDIH)=11.682 E(NCS )=0.000 E(NOE )=62.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21269.408 grad(E)=0.458 E(BOND)=687.222 E(ANGL)=255.345 | | E(DIHE)=2858.004 E(IMPR)=62.864 E(VDW )=1899.956 E(ELEC)=-27106.753 | | E(HARM)=0.000 E(CDIH)=11.720 E(NCS )=0.000 E(NOE )=62.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21269.845 grad(E)=0.525 E(BOND)=687.516 E(ANGL)=255.500 | | E(DIHE)=2858.152 E(IMPR)=62.711 E(VDW )=1899.966 E(ELEC)=-27107.790 | | E(HARM)=0.000 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=62.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21269.854 grad(E)=0.457 E(BOND)=687.465 E(ANGL)=255.471 | | E(DIHE)=2858.133 E(IMPR)=62.692 E(VDW )=1899.964 E(ELEC)=-27107.661 | | E(HARM)=0.000 E(CDIH)=11.786 E(NCS )=0.000 E(NOE )=62.295 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.272 grad(E)=0.451 E(BOND)=687.474 E(ANGL)=255.521 | | E(DIHE)=2858.119 E(IMPR)=62.722 E(VDW )=1899.910 E(ELEC)=-27108.130 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=62.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.274 grad(E)=0.429 E(BOND)=687.469 E(ANGL)=255.516 | | E(DIHE)=2858.119 E(IMPR)=62.709 E(VDW )=1899.912 E(ELEC)=-27108.107 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=62.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.696 grad(E)=0.403 E(BOND)=687.201 E(ANGL)=255.360 | | E(DIHE)=2858.061 E(IMPR)=62.727 E(VDW )=1899.824 E(ELEC)=-27107.946 | | E(HARM)=0.000 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=62.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.706 grad(E)=0.467 E(BOND)=687.169 E(ANGL)=255.343 | | E(DIHE)=2858.051 E(IMPR)=62.766 E(VDW )=1899.810 E(ELEC)=-27107.917 | | E(HARM)=0.000 E(CDIH)=11.706 E(NCS )=0.000 E(NOE )=62.366 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21271.074 grad(E)=0.511 E(BOND)=686.856 E(ANGL)=255.136 | | E(DIHE)=2858.015 E(IMPR)=62.903 E(VDW )=1899.664 E(ELEC)=-27107.695 | | E(HARM)=0.000 E(CDIH)=11.667 E(NCS )=0.000 E(NOE )=62.380 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21271.082 grad(E)=0.441 E(BOND)=686.885 E(ANGL)=255.156 | | E(DIHE)=2858.019 E(IMPR)=62.849 E(VDW )=1899.682 E(ELEC)=-27107.724 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.455 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.345 E(NOE)= 5.962 NOEPRI: RMS diff. = 0.029, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.863 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.732 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.282 E(NOE)= 3.963 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.397 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.257 E(NOE)= 3.307 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.455 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.345 E(NOE)= 5.962 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.757 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.207 E(NOE)= 2.134 NOEPRI: RMS diff. = 0.029, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.889 ========== 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)= 0.605 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.863 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.924 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.732 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.282 E(NOE)= 3.963 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.878 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.118 E(NOE)= 0.701 ========== 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)= 3.307 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.256 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.146 E(NOE)= 1.070 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.455 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.345 E(NOE)= 5.962 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.595 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.145 E(NOE)= 1.044 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.197 E(NOE)= 1.939 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.849 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.149 E(NOE)= 1.109 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.566 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.757 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.207 E(NOE)= 2.134 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.892 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.132 E(NOE)= 0.875 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.323 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.153 E(NOE)= 1.171 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.538 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.118 E(NOE)= 0.699 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.789 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.149 E(NOE)= 1.104 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.934 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.164 E(NOE)= 1.348 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.882 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.172 E(NOE)= 1.487 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.137 E(NOE)= 0.937 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.489 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.129 E(NOE)= 0.829 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.411 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.182 E(NOE)= 1.652 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.583 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.133 E(NOE)= 0.881 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.655 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.175 E(NOE)= 1.537 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.360 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.150 E(NOE)= 1.120 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.398 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.158 E(NOE)= 1.254 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.138 E(NOE)= 0.956 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.831 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.181 E(NOE)= 1.644 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.169 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.129 E(NOE)= 0.829 ========== spectrum 1 restraint 843 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.807 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.177 E(NOE)= 1.567 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.330 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.190 E(NOE)= 1.796 NOEPRI: RMS diff. = 0.029, #(violat.> 0.1)= 36 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.1)= 36 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.291520E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 17 GLN N 17 GLN CA 17 GLN C 18 VAL N Dihedral= 123.406 Energy= 0.010 C= 1.000 Equil= 150.000 Delta= 5.594 Range= 21.000 Exponent= 2 ======================================== 17 GLN C 18 VAL N 18 VAL CA 18 VAL C Dihedral= -122.315 Energy= 0.011 C= 1.000 Equil= -97.900 Delta= 6.115 Range= 18.300 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 2 RMS deviation= 1.018 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 1.01761 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 2.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 18 N | 18 CA ) 1.404 1.458 -0.054 0.735 250.000 ( 17 C | 18 N ) 1.255 1.329 -0.074 1.357 250.000 ( 30 CA | 30 CB ) 1.475 1.530 -0.055 0.750 250.000 ( 40 N | 40 CA ) 1.363 1.458 -0.095 2.269 250.000 ( 39 C | 40 N ) 1.270 1.329 -0.059 0.870 250.000 ( 40 C | 41 N ) 1.272 1.329 -0.057 0.811 250.000 ( 72 C | 73 N ) 1.273 1.329 -0.056 0.773 250.000 ( 95 N | 95 CA ) 1.408 1.458 -0.050 0.630 250.000 ( 95 C | 96 N ) 1.278 1.329 -0.051 0.655 250.000 ( 97 N | 97 CA ) 1.403 1.458 -0.055 0.746 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188316E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 N | 5 CA | 5 HA ) 99.762 108.051 -8.289 1.046 50.000 ( 5 N | 5 CA | 5 CB ) 116.798 110.476 6.322 3.043 250.000 ( 5 HA | 5 CA | 5 C ) 100.922 108.991 -8.069 0.992 50.000 ( 6 N | 6 CA | 6 CB ) 116.083 110.476 5.606 2.394 250.000 ( 6 CD2 | 6 NE2 | 6 HE2 ) 119.128 125.505 -6.377 0.619 50.000 ( 17 CA | 17 CB | 17 HB1 ) 103.370 109.283 -5.913 0.533 50.000 ( 18 CA | 18 CB | 18 HB ) 102.128 108.278 -6.149 0.576 50.000 ( 17 C | 18 N | 18 HN ) 113.750 119.249 -5.499 0.461 50.000 ( 31 HN | 31 N | 31 CA ) 114.162 119.237 -5.074 0.392 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.735 109.283 -5.548 0.469 50.000 ( 30 C | 31 N | 31 HN ) 124.831 119.249 5.582 0.475 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.448 108.693 6.755 0.695 50.000 ( 40 HN | 40 N | 40 CA ) 113.983 119.237 -5.254 0.420 50.000 ( 40 N | 40 CA | 40 HA ) 101.785 108.051 -6.266 0.598 50.000 ( 40 CA | 40 CB | 40 HB2 ) 101.623 109.283 -7.660 0.894 50.000 ( 40 CA | 40 CB | 40 CG ) 121.888 116.039 5.850 2.606 250.000 ( 40 CB | 40 CG | 40 HG ) 100.573 109.249 -8.675 1.146 50.000 ( 39 C | 40 N | 40 HN ) 124.483 119.249 5.234 0.417 50.000 ( 74 N | 74 CA | 74 C ) 104.417 111.140 -6.723 3.442 250.000 ( 74 HA | 74 CA | 74 C ) 114.400 108.991 5.408 0.446 50.000 ( 74 CA | 74 CB | 74 CG ) 119.324 114.059 5.265 2.111 250.000 ( 74 CE | 74 NZ | 74 HZ1 ) 104.126 109.469 -5.344 0.435 50.000 ( 98 HA | 98 CA | 98 C ) 114.992 108.991 6.001 0.548 50.000 ( 100 N | 100 CA | 100 HA ) 102.518 108.051 -5.533 0.466 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.960 109.283 -6.323 0.609 50.000 ( 111 CB | 111 CG | 111 CD ) 116.360 111.312 5.047 1.940 250.000 ( 121 CA | 121 CB | 121 HB1 ) 101.717 109.283 -7.567 0.872 50.000 ( 123 CB | 123 CG | 123 HG ) 99.918 109.249 -9.331 1.326 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 28 RMS deviation= 1.103 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10341 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 28.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -172.812 180.000 -7.188 1.574 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -169.541 180.000 -10.459 3.332 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.615 180.000 5.385 0.883 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.342 180.000 8.658 2.283 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -174.938 180.000 -5.062 0.781 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 173.677 180.000 6.323 1.218 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -173.188 180.000 -6.812 1.413 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -170.830 180.000 -9.170 2.562 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.498 180.000 5.502 0.922 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 173.741 180.000 6.259 1.193 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.429 180.000 -5.571 0.945 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 173.174 180.000 6.826 1.419 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -172.324 180.000 -7.676 1.795 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.914 180.000 5.086 0.788 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.853 180.000 -6.147 1.151 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 171.248 180.000 8.752 2.333 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.234 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.23420 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5854 SELRPN: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11682 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21450.140 grad(E)=2.764 E(BOND)=686.885 E(ANGL)=136.553 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1899.682 E(ELEC)=-27107.724 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2958 ----------------------- | Etotal =3198.348 grad(E)=111.396 E(BOND)=8778.394 E(ANGL)=16698.176 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=2328.813 E(ELEC)=-27541.498 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-21450.240 grad(E)=2.766 E(BOND)=687.379 E(ANGL)=137.063 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1899.529 E(ELEC)=-27108.674 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21450.412 grad(E)=2.764 E(BOND)=687.112 E(ANGL)=136.950 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1899.329 E(ELEC)=-27108.266 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-21450.601 grad(E)=2.772 E(BOND)=686.595 E(ANGL)=136.714 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1898.824 E(ELEC)=-27107.197 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21451.213 grad(E)=2.766 E(BOND)=686.002 E(ANGL)=136.617 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1898.272 E(ELEC)=-27106.567 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-21451.783 grad(E)=2.767 E(BOND)=685.139 E(ANGL)=136.489 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1897.232 E(ELEC)=-27105.106 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0020 ----------------------- | Etotal =-21451.102 grad(E)=2.877 E(BOND)=692.974 E(ANGL)=141.011 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1896.521 E(ELEC)=-27116.071 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-21452.048 grad(E)=2.771 E(BOND)=687.645 E(ANGL)=137.784 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1896.961 E(ELEC)=-27108.900 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21452.302 grad(E)=2.763 E(BOND)=687.404 E(ANGL)=136.544 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1896.620 E(ELEC)=-27107.334 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21452.303 grad(E)=2.763 E(BOND)=687.408 E(ANGL)=136.587 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1896.632 E(ELEC)=-27107.393 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-21452.433 grad(E)=2.762 E(BOND)=687.263 E(ANGL)=136.502 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1896.524 E(ELEC)=-27107.185 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0043 ----------------------- | Etotal =-21453.119 grad(E)=2.776 E(BOND)=686.233 E(ANGL)=135.836 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1895.633 E(ELEC)=-27105.284 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0012 ----------------------- | Etotal =-21453.155 grad(E)=2.784 E(BOND)=686.030 E(ANGL)=135.677 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1895.404 E(ELEC)=-27104.729 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-21453.373 grad(E)=2.808 E(BOND)=689.915 E(ANGL)=139.224 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1894.516 E(ELEC)=-27111.490 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-21453.644 grad(E)=2.772 E(BOND)=688.161 E(ANGL)=137.494 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1894.860 E(ELEC)=-27108.621 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21453.913 grad(E)=2.762 E(BOND)=687.005 E(ANGL)=136.796 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1894.455 E(ELEC)=-27106.632 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21453.922 grad(E)=2.762 E(BOND)=686.786 E(ANGL)=136.649 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1894.368 E(ELEC)=-27106.188 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-21454.016 grad(E)=2.762 E(BOND)=686.736 E(ANGL)=136.648 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1894.236 E(ELEC)=-27106.100 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0039 ----------------------- | Etotal =-21454.360 grad(E)=2.783 E(BOND)=686.535 E(ANGL)=136.799 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1893.248 E(ELEC)=-27105.406 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21454.895 grad(E)=2.768 E(BOND)=686.887 E(ANGL)=137.010 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1892.116 E(ELEC)=-27105.372 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21454.923 grad(E)=2.772 E(BOND)=687.030 E(ANGL)=137.132 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1891.812 E(ELEC)=-27105.359 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-21455.304 grad(E)=2.764 E(BOND)=686.430 E(ANGL)=136.580 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1891.009 E(ELEC)=-27103.785 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21455.349 grad(E)=2.767 E(BOND)=686.237 E(ANGL)=136.342 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1890.634 E(ELEC)=-27103.024 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-21455.585 grad(E)=2.763 E(BOND)=687.280 E(ANGL)=136.990 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1890.145 E(ELEC)=-27104.463 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21455.586 grad(E)=2.764 E(BOND)=687.348 E(ANGL)=137.030 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1890.118 E(ELEC)=-27104.544 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0008 ----------------------- | Etotal =-21455.646 grad(E)=2.772 E(BOND)=685.988 E(ANGL)=136.001 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1889.698 E(ELEC)=-27101.796 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0003 ----------------------- | Etotal =-21455.669 grad(E)=2.765 E(BOND)=686.441 E(ANGL)=136.322 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1889.840 E(ELEC)=-27102.735 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-21455.821 grad(E)=2.764 E(BOND)=686.429 E(ANGL)=136.359 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1889.524 E(ELEC)=-27102.596 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0019 ----------------------- | Etotal =-21456.161 grad(E)=2.772 E(BOND)=686.651 E(ANGL)=136.599 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1888.019 E(ELEC)=-27101.894 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0008 ----------------------- | Etotal =-21456.760 grad(E)=2.764 E(BOND)=686.829 E(ANGL)=137.225 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1886.584 E(ELEC)=-27101.861 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21456.789 grad(E)=2.765 E(BOND)=686.965 E(ANGL)=137.414 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1886.212 E(ELEC)=-27101.843 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-21456.453 grad(E)=2.812 E(BOND)=682.961 E(ANGL)=134.155 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1885.464 E(ELEC)=-27093.496 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-21456.850 grad(E)=2.762 E(BOND)=685.809 E(ANGL)=136.373 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1885.999 E(ELEC)=-27099.494 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21456.908 grad(E)=2.762 E(BOND)=685.986 E(ANGL)=136.362 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1885.916 E(ELEC)=-27099.634 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0027 ----------------------- | Etotal =-21457.303 grad(E)=2.763 E(BOND)=687.658 E(ANGL)=136.278 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1885.191 E(ELEC)=-27100.893 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0035 ----------------------- | Etotal =-21457.483 grad(E)=2.771 E(BOND)=690.014 E(ANGL)=136.213 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1884.314 E(ELEC)=-27102.488 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-21457.677 grad(E)=2.799 E(BOND)=691.414 E(ANGL)=138.067 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1882.804 E(ELEC)=-27104.425 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0005 ----------------------- | Etotal =-21457.857 grad(E)=2.772 E(BOND)=690.717 E(ANGL)=137.201 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1883.400 E(ELEC)=-27103.638 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-21458.047 grad(E)=2.775 E(BOND)=685.802 E(ANGL)=135.674 | | E(DIHE)=2858.019 E(IMPR)=2.394 E(VDW )=1882.427 E(ELEC)=-27096.414 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5854 X-PLOR> vector do (refx=x) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 774757 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 =-23744.462 grad(E)=2.540 E(BOND)=685.802 E(ANGL)=135.674 | | E(DIHE)=571.604 E(IMPR)=2.394 E(VDW )=1882.427 E(ELEC)=-27096.414 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=62.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23753.681 grad(E)=2.177 E(BOND)=682.692 E(ANGL)=136.565 | | E(DIHE)=571.827 E(IMPR)=2.483 E(VDW )=1881.123 E(ELEC)=-27100.566 | | E(HARM)=0.008 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=62.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23776.776 grad(E)=2.421 E(BOND)=681.114 E(ANGL)=147.784 | | E(DIHE)=573.166 E(IMPR)=3.143 E(VDW )=1874.435 E(ELEC)=-27122.984 | | E(HARM)=0.343 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=61.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23808.890 grad(E)=1.763 E(BOND)=668.716 E(ANGL)=161.095 | | E(DIHE)=573.401 E(IMPR)=4.870 E(VDW )=1866.439 E(ELEC)=-27145.378 | | E(HARM)=1.430 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=55.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-23809.109 grad(E)=1.926 E(BOND)=669.387 E(ANGL)=162.891 | | E(DIHE)=573.429 E(IMPR)=5.067 E(VDW )=1865.787 E(ELEC)=-27147.379 | | E(HARM)=1.572 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=54.821 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23835.882 grad(E)=1.632 E(BOND)=668.285 E(ANGL)=171.306 | | E(DIHE)=574.153 E(IMPR)=7.427 E(VDW )=1856.118 E(ELEC)=-27169.534 | | E(HARM)=3.022 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=49.568 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23839.540 grad(E)=2.250 E(BOND)=673.502 E(ANGL)=178.637 | | E(DIHE)=574.614 E(IMPR)=9.044 E(VDW )=1851.379 E(ELEC)=-27181.517 | | E(HARM)=4.140 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=46.898 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23855.267 grad(E)=2.408 E(BOND)=676.275 E(ANGL)=189.901 | | E(DIHE)=575.400 E(IMPR)=14.966 E(VDW )=1834.455 E(ELEC)=-27204.183 | | E(HARM)=8.514 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=42.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-23860.318 grad(E)=1.543 E(BOND)=669.110 E(ANGL)=184.254 | | E(DIHE)=575.110 E(IMPR)=12.802 E(VDW )=1839.638 E(ELEC)=-27196.795 | | E(HARM)=6.827 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=43.638 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23873.621 grad(E)=1.228 E(BOND)=667.215 E(ANGL)=186.052 | | E(DIHE)=575.487 E(IMPR)=14.574 E(VDW )=1835.165 E(ELEC)=-27206.947 | | E(HARM)=8.177 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=42.735 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-23875.062 grad(E)=1.611 E(BOND)=669.054 E(ANGL)=187.861 | | E(DIHE)=575.668 E(IMPR)=15.442 E(VDW )=1833.262 E(ELEC)=-27211.518 | | E(HARM)=8.875 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=42.348 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23888.120 grad(E)=1.542 E(BOND)=670.299 E(ANGL)=189.074 | | E(DIHE)=576.263 E(IMPR)=19.647 E(VDW )=1827.802 E(ELEC)=-27228.238 | | E(HARM)=12.309 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=39.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23888.308 grad(E)=1.371 E(BOND)=669.333 E(ANGL)=188.477 | | E(DIHE)=576.195 E(IMPR)=19.163 E(VDW )=1828.323 E(ELEC)=-27226.459 | | E(HARM)=11.895 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=39.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-23900.027 grad(E)=1.075 E(BOND)=668.982 E(ANGL)=193.021 | | E(DIHE)=576.750 E(IMPR)=22.895 E(VDW )=1825.033 E(ELEC)=-27243.981 | | E(HARM)=15.421 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=37.598 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-23900.715 grad(E)=1.322 E(BOND)=670.175 E(ANGL)=195.277 | | E(DIHE)=576.935 E(IMPR)=24.148 E(VDW )=1824.178 E(ELEC)=-27249.409 | | E(HARM)=16.654 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=36.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-23910.333 grad(E)=1.449 E(BOND)=666.678 E(ANGL)=202.132 | | E(DIHE)=577.301 E(IMPR)=27.268 E(VDW )=1824.110 E(ELEC)=-27268.952 | | E(HARM)=20.681 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=35.937 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23910.684 grad(E)=1.204 E(BOND)=666.110 E(ANGL)=200.652 | | E(DIHE)=577.237 E(IMPR)=26.750 E(VDW )=1824.057 E(ELEC)=-27265.876 | | E(HARM)=19.990 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=36.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23919.598 grad(E)=1.048 E(BOND)=661.998 E(ANGL)=202.066 | | E(DIHE)=577.607 E(IMPR)=28.247 E(VDW )=1824.466 E(ELEC)=-27276.290 | | E(HARM)=22.613 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=35.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-23919.681 grad(E)=1.151 E(BOND)=662.041 E(ANGL)=202.418 | | E(DIHE)=577.650 E(IMPR)=28.417 E(VDW )=1824.538 E(ELEC)=-27277.399 | | E(HARM)=22.919 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=35.848 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23927.008 grad(E)=1.267 E(BOND)=665.283 E(ANGL)=205.012 | | E(DIHE)=578.098 E(IMPR)=30.642 E(VDW )=1823.340 E(ELEC)=-27294.729 | | E(HARM)=26.810 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=34.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-23927.079 grad(E)=1.153 E(BOND)=664.538 E(ANGL)=204.626 | | E(DIHE)=578.055 E(IMPR)=30.434 E(VDW )=1823.424 E(ELEC)=-27293.186 | | E(HARM)=26.438 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=34.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23933.805 grad(E)=1.137 E(BOND)=665.378 E(ANGL)=203.977 | | E(DIHE)=578.292 E(IMPR)=32.625 E(VDW )=1820.618 E(ELEC)=-27303.808 | | E(HARM)=30.710 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=34.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-23933.850 grad(E)=1.054 E(BOND)=665.010 E(ANGL)=203.895 | | E(DIHE)=578.272 E(IMPR)=32.450 E(VDW )=1820.812 E(ELEC)=-27303.001 | | E(HARM)=30.363 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=34.225 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-23940.980 grad(E)=0.924 E(BOND)=662.811 E(ANGL)=203.958 | | E(DIHE)=578.703 E(IMPR)=32.591 E(VDW )=1818.441 E(ELEC)=-27308.221 | | E(HARM)=32.681 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=34.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-23941.242 grad(E)=1.120 E(BOND)=663.097 E(ANGL)=204.291 | | E(DIHE)=578.807 E(IMPR)=32.640 E(VDW )=1817.940 E(ELEC)=-27309.429 | | E(HARM)=33.263 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=34.679 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23947.322 grad(E)=1.125 E(BOND)=663.219 E(ANGL)=206.751 | | E(DIHE)=579.324 E(IMPR)=32.420 E(VDW )=1815.168 E(ELEC)=-27319.251 | | E(HARM)=36.151 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=35.580 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-23947.504 grad(E)=0.947 E(BOND)=662.532 E(ANGL)=206.125 | | E(DIHE)=579.246 E(IMPR)=32.440 E(VDW )=1815.536 E(ELEC)=-27317.818 | | E(HARM)=35.696 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=35.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23952.945 grad(E)=0.742 E(BOND)=660.664 E(ANGL)=205.597 | | E(DIHE)=579.609 E(IMPR)=33.018 E(VDW )=1813.620 E(ELEC)=-27322.545 | | E(HARM)=38.195 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=35.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-23953.357 grad(E)=0.929 E(BOND)=660.830 E(ANGL)=205.849 | | E(DIHE)=579.745 E(IMPR)=33.248 E(VDW )=1812.987 E(ELEC)=-27324.252 | | E(HARM)=39.157 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=35.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-23956.712 grad(E)=1.180 E(BOND)=662.158 E(ANGL)=210.108 | | E(DIHE)=580.716 E(IMPR)=34.738 E(VDW )=1811.230 E(ELEC)=-27337.831 | | E(HARM)=43.297 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=35.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-23957.355 grad(E)=0.818 E(BOND)=660.791 E(ANGL)=208.476 | | E(DIHE)=580.432 E(IMPR)=34.295 E(VDW )=1811.690 E(ELEC)=-27333.941 | | E(HARM)=42.062 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=35.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-23961.496 grad(E)=0.625 E(BOND)=660.027 E(ANGL)=210.350 | | E(DIHE)=580.832 E(IMPR)=34.934 E(VDW )=1810.850 E(ELEC)=-27341.100 | | E(HARM)=44.101 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=35.318 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-23961.848 grad(E)=0.803 E(BOND)=660.321 E(ANGL)=211.457 | | E(DIHE)=580.990 E(IMPR)=35.195 E(VDW )=1810.563 E(ELEC)=-27343.866 | | E(HARM)=44.931 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=35.259 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-23964.773 grad(E)=1.078 E(BOND)=660.015 E(ANGL)=215.190 | | E(DIHE)=581.623 E(IMPR)=36.029 E(VDW )=1809.657 E(ELEC)=-27353.230 | | E(HARM)=47.600 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=35.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-23965.111 grad(E)=0.791 E(BOND)=659.422 E(ANGL)=214.068 | | E(DIHE)=581.466 E(IMPR)=35.817 E(VDW )=1809.852 E(ELEC)=-27350.960 | | E(HARM)=46.926 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=35.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23968.672 grad(E)=0.633 E(BOND)=659.205 E(ANGL)=216.681 | | E(DIHE)=581.895 E(IMPR)=36.831 E(VDW )=1808.421 E(ELEC)=-27358.767 | | E(HARM)=49.210 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=34.815 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23968.820 grad(E)=0.747 E(BOND)=659.534 E(ANGL)=217.517 | | E(DIHE)=582.006 E(IMPR)=37.096 E(VDW )=1808.091 E(ELEC)=-27360.710 | | E(HARM)=49.807 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=34.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23971.246 grad(E)=0.932 E(BOND)=659.460 E(ANGL)=217.789 | | E(DIHE)=582.441 E(IMPR)=38.150 E(VDW )=1805.882 E(ELEC)=-27364.457 | | E(HARM)=52.228 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=33.992 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-23971.473 grad(E)=0.704 E(BOND)=658.991 E(ANGL)=217.562 | | E(DIHE)=582.341 E(IMPR)=37.903 E(VDW )=1806.360 E(ELEC)=-27363.612 | | E(HARM)=51.661 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=34.150 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23974.603 grad(E)=0.559 E(BOND)=658.329 E(ANGL)=217.020 | | E(DIHE)=582.653 E(IMPR)=38.303 E(VDW )=1804.857 E(ELEC)=-27365.637 | | E(HARM)=52.943 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=33.814 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24027.546 grad(E)=0.578 E(BOND)=658.329 E(ANGL)=217.020 | | E(DIHE)=582.653 E(IMPR)=38.303 E(VDW )=1804.857 E(ELEC)=-27365.637 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=33.814 | | 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= 2 ------ stepsize= 0.0017 ----------------------- | Etotal =-24019.415 grad(E)=2.450 E(BOND)=667.457 E(ANGL)=224.370 | | E(DIHE)=582.905 E(IMPR)=38.913 E(VDW )=1802.942 E(ELEC)=-27373.723 | | E(HARM)=0.115 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=34.329 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24028.927 grad(E)=0.538 E(BOND)=658.232 E(ANGL)=218.340 | | E(DIHE)=582.718 E(IMPR)=38.464 E(VDW )=1804.310 E(ELEC)=-27367.859 | | E(HARM)=0.009 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=33.947 | | 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= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-24030.648 grad(E)=0.420 E(BOND)=657.730 E(ANGL)=218.613 | | E(DIHE)=582.785 E(IMPR)=38.759 E(VDW )=1804.140 E(ELEC)=-27369.591 | | E(HARM)=0.037 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=33.998 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24031.065 grad(E)=0.613 E(BOND)=657.801 E(ANGL)=219.142 | | E(DIHE)=582.840 E(IMPR)=38.998 E(VDW )=1804.021 E(ELEC)=-27370.958 | | E(HARM)=0.077 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=34.048 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24033.272 grad(E)=0.612 E(BOND)=657.998 E(ANGL)=219.320 | | E(DIHE)=583.063 E(IMPR)=39.657 E(VDW )=1803.399 E(ELEC)=-27373.785 | | E(HARM)=0.230 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=34.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24033.274 grad(E)=0.632 E(BOND)=658.046 E(ANGL)=219.345 | | E(DIHE)=583.071 E(IMPR)=39.680 E(VDW )=1803.379 E(ELEC)=-27373.880 | | E(HARM)=0.237 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=34.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24036.008 grad(E)=0.526 E(BOND)=657.724 E(ANGL)=219.784 | | E(DIHE)=583.225 E(IMPR)=40.492 E(VDW )=1802.006 E(ELEC)=-27376.924 | | E(HARM)=0.509 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=34.264 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24036.180 grad(E)=0.662 E(BOND)=658.017 E(ANGL)=220.112 | | E(DIHE)=583.277 E(IMPR)=40.765 E(VDW )=1801.587 E(ELEC)=-27377.904 | | E(HARM)=0.626 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=34.356 | | 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= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-24038.220 grad(E)=0.852 E(BOND)=658.640 E(ANGL)=221.219 | | E(DIHE)=583.512 E(IMPR)=41.969 E(VDW )=1800.095 E(ELEC)=-27382.530 | | E(HARM)=1.257 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=34.746 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-24038.422 grad(E)=0.639 E(BOND)=658.059 E(ANGL)=220.836 | | E(DIHE)=583.456 E(IMPR)=41.684 E(VDW )=1800.423 E(ELEC)=-27381.463 | | E(HARM)=1.087 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=34.651 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24041.190 grad(E)=0.518 E(BOND)=658.556 E(ANGL)=221.717 | | E(DIHE)=583.767 E(IMPR)=42.615 E(VDW )=1799.501 E(ELEC)=-27386.524 | | E(HARM)=1.658 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=34.622 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-24041.536 grad(E)=0.701 E(BOND)=659.366 E(ANGL)=222.428 | | E(DIHE)=583.926 E(IMPR)=43.094 E(VDW )=1799.075 E(ELEC)=-27389.051 | | E(HARM)=2.003 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=34.615 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24044.129 grad(E)=0.821 E(BOND)=659.398 E(ANGL)=225.923 | | E(DIHE)=584.542 E(IMPR)=44.575 E(VDW )=1797.942 E(ELEC)=-27397.065 | | E(HARM)=3.258 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=34.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-24044.209 grad(E)=0.691 E(BOND)=659.111 E(ANGL)=225.299 | | E(DIHE)=584.450 E(IMPR)=44.352 E(VDW )=1798.097 E(ELEC)=-27395.883 | | E(HARM)=3.049 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=34.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24047.568 grad(E)=0.574 E(BOND)=658.384 E(ANGL)=227.030 | | E(DIHE)=584.930 E(IMPR)=45.586 E(VDW )=1797.646 E(ELEC)=-27402.945 | | E(HARM)=4.275 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=34.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-24047.904 grad(E)=0.764 E(BOND)=658.639 E(ANGL)=228.090 | | E(DIHE)=585.142 E(IMPR)=46.137 E(VDW )=1797.486 E(ELEC)=-27406.009 | | E(HARM)=4.888 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=34.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24050.767 grad(E)=0.799 E(BOND)=659.595 E(ANGL)=231.324 | | E(DIHE)=586.020 E(IMPR)=47.566 E(VDW )=1796.520 E(ELEC)=-27415.961 | | E(HARM)=7.229 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=33.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24050.922 grad(E)=0.637 E(BOND)=659.000 E(ANGL)=230.575 | | E(DIHE)=585.856 E(IMPR)=47.294 E(VDW )=1796.679 E(ELEC)=-27414.120 | | E(HARM)=6.754 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=34.058 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24053.524 grad(E)=0.568 E(BOND)=658.655 E(ANGL)=231.116 | | E(DIHE)=586.338 E(IMPR)=47.794 E(VDW )=1795.708 E(ELEC)=-27417.926 | | E(HARM)=8.166 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=33.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-24053.691 grad(E)=0.719 E(BOND)=658.932 E(ANGL)=231.428 | | E(DIHE)=586.496 E(IMPR)=47.964 E(VDW )=1795.410 E(ELEC)=-27419.162 | | E(HARM)=8.662 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=33.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24056.517 grad(E)=0.607 E(BOND)=658.687 E(ANGL)=233.026 | | E(DIHE)=587.138 E(IMPR)=48.391 E(VDW )=1793.740 E(ELEC)=-27424.613 | | E(HARM)=10.822 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=33.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24056.519 grad(E)=0.619 E(BOND)=658.716 E(ANGL)=233.072 | | E(DIHE)=587.151 E(IMPR)=48.401 E(VDW )=1793.708 E(ELEC)=-27424.726 | | E(HARM)=10.870 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=33.493 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24058.653 grad(E)=0.580 E(BOND)=658.011 E(ANGL)=233.403 | | E(DIHE)=587.602 E(IMPR)=48.625 E(VDW )=1792.776 E(ELEC)=-27427.556 | | E(HARM)=12.620 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=33.296 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24058.656 grad(E)=0.599 E(BOND)=658.030 E(ANGL)=233.431 | | E(DIHE)=587.618 E(IMPR)=48.634 E(VDW )=1792.744 E(ELEC)=-27427.658 | | E(HARM)=12.686 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=33.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24060.389 grad(E)=0.612 E(BOND)=658.446 E(ANGL)=233.044 | | E(DIHE)=588.062 E(IMPR)=48.713 E(VDW )=1791.740 E(ELEC)=-27430.816 | | E(HARM)=14.419 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=33.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24060.426 grad(E)=0.529 E(BOND)=658.237 E(ANGL)=233.038 | | E(DIHE)=588.005 E(IMPR)=48.700 E(VDW )=1791.861 E(ELEC)=-27430.415 | | E(HARM)=14.190 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=33.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24062.102 grad(E)=0.413 E(BOND)=657.930 E(ANGL)=232.708 | | E(DIHE)=588.222 E(IMPR)=48.501 E(VDW )=1791.151 E(ELEC)=-27431.875 | | E(HARM)=15.379 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=33.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24062.195 grad(E)=0.505 E(BOND)=658.061 E(ANGL)=232.710 | | E(DIHE)=588.288 E(IMPR)=48.448 E(VDW )=1790.952 E(ELEC)=-27432.308 | | E(HARM)=15.749 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=33.404 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24063.396 grad(E)=0.548 E(BOND)=656.351 E(ANGL)=232.635 | | E(DIHE)=588.526 E(IMPR)=48.257 E(VDW )=1790.621 E(ELEC)=-27433.049 | | E(HARM)=17.156 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=33.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24063.473 grad(E)=0.434 E(BOND)=656.504 E(ANGL)=232.578 | | E(DIHE)=588.478 E(IMPR)=48.290 E(VDW )=1790.679 E(ELEC)=-27432.903 | | E(HARM)=16.869 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=33.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24064.446 grad(E)=0.419 E(BOND)=656.899 E(ANGL)=232.810 | | E(DIHE)=588.684 E(IMPR)=48.381 E(VDW )=1790.322 E(ELEC)=-27435.467 | | E(HARM)=17.675 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=33.807 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24064.448 grad(E)=0.437 E(BOND)=656.945 E(ANGL)=232.831 | | E(DIHE)=588.694 E(IMPR)=48.385 E(VDW )=1790.306 E(ELEC)=-27435.588 | | E(HARM)=17.714 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=33.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24065.395 grad(E)=0.426 E(BOND)=656.735 E(ANGL)=232.918 | | E(DIHE)=588.992 E(IMPR)=48.715 E(VDW )=1789.658 E(ELEC)=-27437.518 | | E(HARM)=18.584 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=33.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24065.395 grad(E)=0.422 E(BOND)=656.731 E(ANGL)=232.914 | | E(DIHE)=588.988 E(IMPR)=48.711 E(VDW )=1789.665 E(ELEC)=-27437.496 | | E(HARM)=18.574 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=33.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24066.211 grad(E)=0.443 E(BOND)=656.368 E(ANGL)=232.533 | | E(DIHE)=589.229 E(IMPR)=49.162 E(VDW )=1788.897 E(ELEC)=-27438.606 | | E(HARM)=19.339 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=34.183 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24066.217 grad(E)=0.412 E(BOND)=656.355 E(ANGL)=232.548 | | E(DIHE)=589.211 E(IMPR)=49.128 E(VDW )=1788.952 E(ELEC)=-27438.524 | | E(HARM)=19.281 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=34.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24067.079 grad(E)=0.339 E(BOND)=657.141 E(ANGL)=232.578 | | E(DIHE)=589.528 E(IMPR)=49.710 E(VDW )=1787.895 E(ELEC)=-27440.866 | | E(HARM)=19.985 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=34.158 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24067.096 grad(E)=0.377 E(BOND)=657.327 E(ANGL)=232.614 | | E(DIHE)=589.579 E(IMPR)=49.804 E(VDW )=1787.732 E(ELEC)=-27441.236 | | E(HARM)=20.100 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=34.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24067.753 grad(E)=0.417 E(BOND)=657.475 E(ANGL)=233.407 | | E(DIHE)=589.998 E(IMPR)=50.467 E(VDW )=1786.423 E(ELEC)=-27442.991 | | E(HARM)=20.811 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=33.865 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27143 1.60355 36.47945 velocity [A/ps] : -0.01226 -0.01525 -0.01798 ang. mom. [amu A/ps] : -9346.02623 53835.10621 -5299.07010 kin. ener. [Kcal/mol] : 0.24699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27143 1.60355 36.47945 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22332.893 E(kin)=1755.670 temperature=100.614 | | Etotal =-24088.563 grad(E)=0.436 E(BOND)=657.475 E(ANGL)=233.407 | | E(DIHE)=589.998 E(IMPR)=50.467 E(VDW )=1786.423 E(ELEC)=-27442.991 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=33.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20271.825 E(kin)=1416.377 temperature=81.170 | | Etotal =-21688.202 grad(E)=16.630 E(BOND)=1301.363 E(ANGL)=677.612 | | E(DIHE)=605.128 E(IMPR)=77.319 E(VDW )=1783.680 E(ELEC)=-26613.008 | | E(HARM)=429.569 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=41.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21147.114 E(kin)=1407.233 temperature=80.646 | | Etotal =-22554.347 grad(E)=12.959 E(BOND)=1008.169 E(ANGL)=532.252 | | E(DIHE)=596.546 E(IMPR)=64.325 E(VDW )=1829.059 E(ELEC)=-26981.105 | | E(HARM)=354.200 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=37.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=655.182 E(kin)=176.085 temperature=10.091 | | Etotal =579.320 grad(E)=2.520 E(BOND)=112.842 E(ANGL)=106.082 | | E(DIHE)=4.141 E(IMPR)=7.429 E(VDW )=44.836 E(ELEC)=312.603 | | E(HARM)=144.829 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=3.895 | | 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 774452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20595.125 E(kin)=1801.165 temperature=103.221 | | Etotal =-22396.291 grad(E)=15.284 E(BOND)=989.825 E(ANGL)=638.233 | | E(DIHE)=621.126 E(IMPR)=72.173 E(VDW )=1874.752 E(ELEC)=-27008.961 | | E(HARM)=373.810 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=36.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20355.398 E(kin)=1812.830 temperature=103.890 | | Etotal =-22168.228 grad(E)=14.796 E(BOND)=1083.162 E(ANGL)=621.003 | | E(DIHE)=616.620 E(IMPR)=77.047 E(VDW )=1810.415 E(ELEC)=-26841.054 | | E(HARM)=420.945 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=37.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.500 E(kin)=154.766 temperature=8.869 | | Etotal =223.227 grad(E)=1.781 E(BOND)=102.766 E(ANGL)=76.854 | | E(DIHE)=4.272 E(IMPR)=2.013 E(VDW )=29.156 E(ELEC)=133.078 | | E(HARM)=28.464 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=2.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20751.256 E(kin)=1610.031 temperature=92.268 | | Etotal =-22361.287 grad(E)=13.878 E(BOND)=1045.665 E(ANGL)=576.628 | | E(DIHE)=606.583 E(IMPR)=70.686 E(VDW )=1819.737 E(ELEC)=-26911.080 | | E(HARM)=387.572 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=37.547 | | 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 100 steps ----------------------- | E(kin)+E(total)=618.354 E(kin)=261.928 temperature=15.011 | | Etotal =479.576 grad(E)=2.367 E(BOND)=114.250 E(ANGL)=102.709 | | E(DIHE)=10.883 E(IMPR)=8.371 E(VDW )=38.950 E(ELEC)=250.237 | | E(HARM)=109.574 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=3.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20483.772 E(kin)=1766.872 temperature=101.256 | | Etotal =-22250.644 grad(E)=14.240 E(BOND)=1047.617 E(ANGL)=580.508 | | E(DIHE)=625.103 E(IMPR)=70.282 E(VDW )=1842.071 E(ELEC)=-26865.814 | | E(HARM)=403.520 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=38.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20555.296 E(kin)=1725.674 temperature=98.895 | | Etotal =-22280.970 grad(E)=14.390 E(BOND)=1071.344 E(ANGL)=594.074 | | E(DIHE)=624.022 E(IMPR)=68.215 E(VDW )=1869.396 E(ELEC)=-26944.170 | | E(HARM)=392.202 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=37.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.605 E(kin)=106.869 temperature=6.124 | | Etotal =113.479 grad(E)=1.306 E(BOND)=83.949 E(ANGL)=45.954 | | E(DIHE)=1.073 E(IMPR)=1.454 E(VDW )=8.833 E(ELEC)=39.030 | | E(HARM)=20.653 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=1.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20685.936 E(kin)=1648.579 temperature=94.477 | | Etotal =-22334.515 grad(E)=14.049 E(BOND)=1054.225 E(ANGL)=582.443 | | E(DIHE)=612.396 E(IMPR)=69.862 E(VDW )=1836.290 E(ELEC)=-26922.110 | | E(HARM)=389.116 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=37.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=514.032 E(kin)=229.165 temperature=13.133 | | Etotal =398.817 grad(E)=2.089 E(BOND)=105.819 E(ANGL)=88.342 | | E(DIHE)=12.121 E(IMPR)=6.984 E(VDW )=39.817 E(ELEC)=206.148 | | E(HARM)=90.284 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=2.824 | | 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 774717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20595.228 E(kin)=1733.081 temperature=99.320 | | Etotal =-22328.309 grad(E)=14.271 E(BOND)=1043.967 E(ANGL)=582.485 | | E(DIHE)=613.051 E(IMPR)=69.066 E(VDW )=1830.096 E(ELEC)=-26904.147 | | E(HARM)=390.179 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=39.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20530.176 E(kin)=1764.581 temperature=101.125 | | Etotal =-22294.757 grad(E)=14.439 E(BOND)=1048.522 E(ANGL)=587.067 | | E(DIHE)=618.730 E(IMPR)=72.470 E(VDW )=1832.248 E(ELEC)=-26901.692 | | E(HARM)=401.358 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=39.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.503 E(kin)=73.017 temperature=4.184 | | Etotal =74.039 grad(E)=0.662 E(BOND)=63.130 E(ANGL)=21.993 | | E(DIHE)=3.695 E(IMPR)=1.685 E(VDW )=5.271 E(ELEC)=38.825 | | E(HARM)=8.347 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=0.663 | | 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)=-20646.996 E(kin)=1677.580 temperature=96.139 | | Etotal =-22324.575 grad(E)=14.146 E(BOND)=1052.799 E(ANGL)=583.599 | | E(DIHE)=613.980 E(IMPR)=70.514 E(VDW )=1835.279 E(ELEC)=-26917.005 | | E(HARM)=392.176 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=38.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=450.455 E(kin)=207.950 temperature=11.917 | | Etotal =347.790 grad(E)=1.847 E(BOND)=96.957 E(ANGL)=77.319 | | E(DIHE)=11.006 E(IMPR)=6.210 E(VDW )=34.627 E(ELEC)=179.799 | | E(HARM)=78.479 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=2.701 | | 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] : 25.27332 1.60371 36.48015 velocity [A/ps] : -0.00579 -0.01363 0.00963 ang. mom. [amu A/ps] : 1548.79539 169742.50002-108819.61636 kin. ener. [Kcal/mol] : 0.10910 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27332 1.60371 36.48015 velocity [A/ps] : -0.02406 -0.01994 -0.03043 ang. mom. [amu A/ps] : 229851.01507 358692.46399 -75169.60868 kin. ener. [Kcal/mol] : 0.66540 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27332 1.60371 36.48015 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19206.984 E(kin)=3511.503 temperature=201.238 | | Etotal =-22718.488 grad(E)=13.905 E(BOND)=1043.967 E(ANGL)=582.485 | | E(DIHE)=613.051 E(IMPR)=69.066 E(VDW )=1830.096 E(ELEC)=-26904.147 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=39.747 | | 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 774509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16704.987 E(kin)=3270.834 temperature=187.445 | | Etotal =-19975.821 grad(E)=22.521 E(BOND)=1768.649 E(ANGL)=1050.484 | | E(DIHE)=626.553 E(IMPR)=84.332 E(VDW )=1824.594 E(ELEC)=-26188.745 | | E(HARM)=800.549 E(CDIH)=12.195 E(NCS )=0.000 E(NOE )=45.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17715.730 E(kin)=3078.223 temperature=176.407 | | Etotal =-20793.953 grad(E)=20.083 E(BOND)=1491.950 E(ANGL)=929.431 | | E(DIHE)=619.938 E(IMPR)=78.018 E(VDW )=1879.254 E(ELEC)=-26537.816 | | E(HARM)=692.283 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=44.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=826.881 E(kin)=221.081 temperature=12.670 | | Etotal =704.385 grad(E)=1.765 E(BOND)=121.595 E(ANGL)=116.322 | | E(DIHE)=4.753 E(IMPR)=5.333 E(VDW )=57.062 E(ELEC)=289.209 | | E(HARM)=274.134 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=1.966 | | 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 774532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16941.385 E(kin)=3549.304 temperature=203.404 | | Etotal =-20490.688 grad(E)=21.910 E(BOND)=1527.698 E(ANGL)=1063.501 | | E(DIHE)=635.034 E(IMPR)=84.755 E(VDW )=1932.625 E(ELEC)=-26542.693 | | E(HARM)=755.496 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=46.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16753.751 E(kin)=3537.635 temperature=202.735 | | Etotal =-20291.387 grad(E)=21.640 E(BOND)=1610.167 E(ANGL)=1030.315 | | E(DIHE)=634.097 E(IMPR)=89.551 E(VDW )=1850.391 E(ELEC)=-26329.487 | | E(HARM)=771.258 E(CDIH)=9.553 E(NCS )=0.000 E(NOE )=42.768 | | 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 50 steps ----------------------- | E(kin)+E(total)=116.770 E(kin)=125.914 temperature=7.216 | | Etotal =182.428 grad(E)=1.120 E(BOND)=94.825 E(ANGL)=71.290 | | E(DIHE)=4.518 E(IMPR)=4.457 E(VDW )=41.930 E(ELEC)=143.526 | | E(HARM)=15.155 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17234.741 E(kin)=3307.929 temperature=189.571 | | Etotal =-20542.670 grad(E)=20.861 E(BOND)=1551.059 E(ANGL)=979.873 | | E(DIHE)=627.018 E(IMPR)=83.784 E(VDW )=1864.823 E(ELEC)=-26433.651 | | E(HARM)=731.770 E(CDIH)=8.977 E(NCS )=0.000 E(NOE )=43.678 | | 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 100 steps ----------------------- | E(kin)+E(total)=761.600 E(kin)=291.771 temperature=16.721 | | Etotal =572.592 grad(E)=1.671 E(BOND)=124.026 E(ANGL)=108.862 | | E(DIHE)=8.463 E(IMPR)=7.577 E(VDW )=52.109 E(ELEC)=250.941 | | E(HARM)=198.113 E(CDIH)=2.519 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 | ------------------------------------------------------------------------------- NBONDS: found 774466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16810.290 E(kin)=3402.461 temperature=194.989 | | Etotal =-20212.751 grad(E)=21.898 E(BOND)=1613.948 E(ANGL)=1048.137 | | E(DIHE)=636.843 E(IMPR)=80.026 E(VDW )=1831.256 E(ELEC)=-26277.376 | | E(HARM)=793.342 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=50.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16886.801 E(kin)=3463.778 temperature=198.503 | | Etotal =-20350.578 grad(E)=21.406 E(BOND)=1589.308 E(ANGL)=1010.392 | | E(DIHE)=638.508 E(IMPR)=81.569 E(VDW )=1863.668 E(ELEC)=-26374.088 | | E(HARM)=786.515 E(CDIH)=8.828 E(NCS )=0.000 E(NOE )=44.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.681 E(kin)=102.692 temperature=5.885 | | Etotal =114.705 grad(E)=0.971 E(BOND)=88.153 E(ANGL)=57.027 | | E(DIHE)=1.107 E(IMPR)=2.750 E(VDW )=24.466 E(ELEC)=68.889 | | E(HARM)=21.212 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=5.420 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17118.761 E(kin)=3359.879 temperature=192.548 | | Etotal =-20478.639 grad(E)=21.043 E(BOND)=1563.808 E(ANGL)=990.046 | | E(DIHE)=630.848 E(IMPR)=83.046 E(VDW )=1864.438 E(ELEC)=-26413.797 | | E(HARM)=750.018 E(CDIH)=8.927 E(NCS )=0.000 E(NOE )=44.026 | | 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 150 steps ----------------------- | E(kin)+E(total)=643.886 E(kin)=256.255 temperature=14.685 | | Etotal =480.791 grad(E)=1.497 E(BOND)=114.762 E(ANGL)=95.873 | | E(DIHE)=8.803 E(IMPR)=6.472 E(VDW )=44.834 E(ELEC)=210.597 | | E(HARM)=164.262 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16990.904 E(kin)=3676.998 temperature=210.722 | | Etotal =-20667.902 grad(E)=19.820 E(BOND)=1462.693 E(ANGL)=918.404 | | E(DIHE)=623.808 E(IMPR)=81.080 E(VDW )=1906.698 E(ELEC)=-26491.063 | | E(HARM)=770.795 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=49.709 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16878.449 E(kin)=3526.393 temperature=202.091 | | Etotal =-20404.841 grad(E)=21.373 E(BOND)=1589.318 E(ANGL)=1005.858 | | E(DIHE)=630.342 E(IMPR)=80.640 E(VDW )=1909.729 E(ELEC)=-26449.294 | | E(HARM)=773.149 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=46.710 | | 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)=65.757 E(kin)=81.206 temperature=4.654 | | Etotal =108.407 grad(E)=0.816 E(BOND)=80.943 E(ANGL)=45.127 | | E(DIHE)=3.223 E(IMPR)=2.367 E(VDW )=29.674 E(ELEC)=102.919 | | E(HARM)=9.725 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=3.236 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17058.683 E(kin)=3401.507 temperature=194.934 | | Etotal =-20460.190 grad(E)=21.125 E(BOND)=1570.186 E(ANGL)=993.999 | | E(DIHE)=630.721 E(IMPR)=82.445 E(VDW )=1875.761 E(ELEC)=-26422.671 | | E(HARM)=755.801 E(CDIH)=8.872 E(NCS )=0.000 E(NOE )=44.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=568.200 E(kin)=236.848 temperature=13.573 | | Etotal =421.105 grad(E)=1.367 E(BOND)=107.878 E(ANGL)=86.312 | | E(DIHE)=7.795 E(IMPR)=5.822 E(VDW )=45.960 E(ELEC)=190.125 | | E(HARM)=142.690 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=4.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27659 1.60439 36.48104 velocity [A/ps] : -0.01503 -0.03003 -0.03976 ang. mom. [amu A/ps] :-129905.44238 -45332.01416 2130.65055 kin. ener. [Kcal/mol] : 0.94750 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27659 1.60439 36.48104 velocity [A/ps] : 0.04830 -0.04394 0.03744 ang. mom. [amu A/ps] : -6695.32222 156240.47397-142005.26728 kin. ener. [Kcal/mol] : 1.98201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27659 1.60439 36.48104 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16204.182 E(kin)=5234.515 temperature=299.980 | | Etotal =-21438.697 grad(E)=19.318 E(BOND)=1462.693 E(ANGL)=918.404 | | E(DIHE)=623.808 E(IMPR)=81.080 E(VDW )=1906.698 E(ELEC)=-26491.063 | | E(HARM)=0.000 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=49.709 | | 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 774228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12949.086 E(kin)=4906.934 temperature=281.207 | | Etotal =-17856.019 grad(E)=27.815 E(BOND)=2288.581 E(ANGL)=1469.813 | | E(DIHE)=645.934 E(IMPR)=110.884 E(VDW )=1752.535 E(ELEC)=-25406.206 | | E(HARM)=1218.993 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=48.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14294.579 E(kin)=4696.944 temperature=269.173 | | Etotal =-18991.524 grad(E)=25.221 E(BOND)=1981.400 E(ANGL)=1301.937 | | E(DIHE)=631.479 E(IMPR)=93.364 E(VDW )=1912.752 E(ELEC)=-25993.932 | | E(HARM)=1019.259 E(CDIH)=11.272 E(NCS )=0.000 E(NOE )=50.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1076.768 E(kin)=273.596 temperature=15.679 | | Etotal =934.655 grad(E)=1.757 E(BOND)=168.388 E(ANGL)=146.537 | | E(DIHE)=5.711 E(IMPR)=8.119 E(VDW )=120.520 E(ELEC)=407.476 | | E(HARM)=404.242 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=11.146 | | 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 773829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13218.359 E(kin)=5299.615 temperature=303.711 | | Etotal =-18517.974 grad(E)=27.352 E(BOND)=2189.232 E(ANGL)=1473.838 | | E(DIHE)=649.467 E(IMPR)=96.680 E(VDW )=1962.312 E(ELEC)=-26031.050 | | E(HARM)=1080.542 E(CDIH)=8.932 E(NCS )=0.000 E(NOE )=52.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12958.813 E(kin)=5290.940 temperature=303.214 | | Etotal =-18249.753 grad(E)=26.987 E(BOND)=2174.866 E(ANGL)=1439.249 | | E(DIHE)=648.675 E(IMPR)=105.359 E(VDW )=1827.883 E(ELEC)=-25660.237 | | E(HARM)=1152.425 E(CDIH)=12.253 E(NCS )=0.000 E(NOE )=49.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.538 E(kin)=137.786 temperature=7.896 | | Etotal =207.362 grad(E)=0.917 E(BOND)=113.337 E(ANGL)=71.985 | | E(DIHE)=3.277 E(IMPR)=5.722 E(VDW )=57.230 E(ELEC)=192.075 | | E(HARM)=32.337 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=3.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13626.696 E(kin)=4993.942 temperature=286.194 | | Etotal =-18620.638 grad(E)=26.104 E(BOND)=2078.133 E(ANGL)=1370.593 | | E(DIHE)=640.077 E(IMPR)=99.361 E(VDW )=1870.318 E(ELEC)=-25827.084 | | E(HARM)=1085.842 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=50.359 | | 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)=1016.390 E(kin)=367.597 temperature=21.066 | | Etotal =771.910 grad(E)=1.656 E(BOND)=173.081 E(ANGL)=134.317 | | E(DIHE)=9.777 E(IMPR)=9.236 E(VDW )=103.445 E(ELEC)=359.587 | | E(HARM)=294.384 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=8.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13071.643 E(kin)=5139.406 temperature=294.530 | | Etotal =-18211.048 grad(E)=27.250 E(BOND)=2225.429 E(ANGL)=1469.703 | | E(DIHE)=648.941 E(IMPR)=99.880 E(VDW )=1903.229 E(ELEC)=-25763.158 | | E(HARM)=1154.258 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=41.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13221.256 E(kin)=5205.101 temperature=298.295 | | Etotal =-18426.357 grad(E)=26.648 E(BOND)=2149.778 E(ANGL)=1422.758 | | E(DIHE)=649.109 E(IMPR)=97.910 E(VDW )=1954.471 E(ELEC)=-25884.726 | | E(HARM)=1126.998 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=46.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.774 E(kin)=114.058 temperature=6.536 | | Etotal =142.754 grad(E)=0.919 E(BOND)=115.273 E(ANGL)=61.513 | | E(DIHE)=1.286 E(IMPR)=5.311 E(VDW )=14.523 E(ELEC)=74.271 | | E(HARM)=30.364 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13491.549 E(kin)=5064.328 temperature=290.227 | | Etotal =-18555.878 grad(E)=26.285 E(BOND)=2102.015 E(ANGL)=1387.981 | | E(DIHE)=643.088 E(IMPR)=98.877 E(VDW )=1898.369 E(ELEC)=-25846.298 | | E(HARM)=1099.561 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=49.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=852.350 E(kin)=323.002 temperature=18.511 | | Etotal =642.192 grad(E)=1.475 E(BOND)=159.817 E(ANGL)=117.870 | | E(DIHE)=9.078 E(IMPR)=8.169 E(VDW )=93.691 E(ELEC)=297.958 | | E(HARM)=241.782 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=7.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13205.804 E(kin)=5562.936 temperature=318.802 | | Etotal =-18768.740 grad(E)=25.146 E(BOND)=1952.732 E(ANGL)=1270.423 | | E(DIHE)=642.402 E(IMPR)=81.721 E(VDW )=1863.811 E(ELEC)=-25748.741 | | E(HARM)=1098.729 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=57.778 | | 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)=-13118.121 E(kin)=5267.218 temperature=301.855 | | Etotal =-18385.339 grad(E)=26.728 E(BOND)=2143.118 E(ANGL)=1417.227 | | E(DIHE)=645.021 E(IMPR)=101.110 E(VDW )=1920.081 E(ELEC)=-25820.108 | | E(HARM)=1141.231 E(CDIH)=12.567 E(NCS )=0.000 E(NOE )=54.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.452 E(kin)=94.673 temperature=5.426 | | Etotal =105.949 grad(E)=0.802 E(BOND)=101.134 E(ANGL)=54.180 | | E(DIHE)=1.863 E(IMPR)=7.381 E(VDW )=21.949 E(ELEC)=81.343 | | E(HARM)=15.482 E(CDIH)=1.885 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 200 steps ----------------------------- | E(kin)+E(total)=-13398.192 E(kin)=5115.051 temperature=293.134 | | Etotal =-18513.243 grad(E)=26.396 E(BOND)=2112.290 E(ANGL)=1395.293 | | E(DIHE)=643.571 E(IMPR)=99.436 E(VDW )=1903.797 E(ELEC)=-25839.751 | | E(HARM)=1109.978 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=50.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=755.834 E(kin)=296.996 temperature=17.020 | | Etotal =563.531 grad(E)=1.353 E(BOND)=148.425 E(ANGL)=106.369 | | E(DIHE)=7.961 E(IMPR)=8.038 E(VDW )=82.416 E(ELEC)=261.471 | | E(HARM)=210.308 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=7.425 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60149 36.48280 velocity [A/ps] : 0.00295 0.01319 -0.00874 ang. mom. [amu A/ps] : 260106.39561 459616.59842 5221.66536 kin. ener. [Kcal/mol] : 0.09068 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60149 36.48280 velocity [A/ps] : -0.01048 -0.01061 -0.00139 ang. mom. [amu A/ps] : -48835.68052 -19334.46798 -41503.41064 kin. ener. [Kcal/mol] : 0.07853 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60149 36.48280 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12868.668 E(kin)=6998.802 temperature=401.088 | | Etotal =-19867.470 grad(E)=24.647 E(BOND)=1952.732 E(ANGL)=1270.423 | | E(DIHE)=642.402 E(IMPR)=81.721 E(VDW )=1863.811 E(ELEC)=-25748.741 | | E(HARM)=0.000 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=57.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9080.788 E(kin)=6719.902 temperature=385.105 | | Etotal =-15800.690 grad(E)=32.344 E(BOND)=2866.758 E(ANGL)=1939.425 | | E(DIHE)=667.689 E(IMPR)=115.803 E(VDW )=1682.619 E(ELEC)=-24824.007 | | E(HARM)=1682.388 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=53.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10691.703 E(kin)=6355.359 temperature=364.214 | | Etotal =-17047.062 grad(E)=29.873 E(BOND)=2522.262 E(ANGL)=1697.241 | | E(DIHE)=654.685 E(IMPR)=103.028 E(VDW )=1853.581 E(ELEC)=-25292.036 | | E(HARM)=1345.968 E(CDIH)=16.019 E(NCS )=0.000 E(NOE )=52.191 | | 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)=1258.404 E(kin)=296.072 temperature=16.967 | | Etotal =1108.722 grad(E)=1.670 E(BOND)=175.165 E(ANGL)=162.274 | | E(DIHE)=7.252 E(IMPR)=8.511 E(VDW )=134.339 E(ELEC)=392.501 | | E(HARM)=558.750 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9498.733 E(kin)=7077.554 temperature=405.602 | | Etotal =-16576.287 grad(E)=31.903 E(BOND)=2783.860 E(ANGL)=1867.999 | | E(DIHE)=662.426 E(IMPR)=111.821 E(VDW )=1965.068 E(ELEC)=-25444.082 | | E(HARM)=1409.410 E(CDIH)=17.357 E(NCS )=0.000 E(NOE )=49.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9182.928 E(kin)=7058.894 temperature=404.532 | | Etotal =-16241.822 grad(E)=31.597 E(BOND)=2755.092 E(ANGL)=1876.132 | | E(DIHE)=663.544 E(IMPR)=113.866 E(VDW )=1819.158 E(ELEC)=-25030.269 | | E(HARM)=1493.623 E(CDIH)=15.197 E(NCS )=0.000 E(NOE )=51.835 | | 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 50 steps ----------------------- | E(kin)+E(total)=174.782 E(kin)=127.102 temperature=7.284 | | Etotal =244.679 grad(E)=0.858 E(BOND)=135.731 E(ANGL)=85.572 | | E(DIHE)=2.861 E(IMPR)=6.072 E(VDW )=85.859 E(ELEC)=217.390 | | E(HARM)=71.244 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=3.847 | | 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)=-9937.316 E(kin)=6707.126 temperature=384.373 | | Etotal =-16644.442 grad(E)=30.735 E(BOND)=2638.677 E(ANGL)=1786.686 | | E(DIHE)=659.114 E(IMPR)=108.447 E(VDW )=1836.370 E(ELEC)=-25161.153 | | E(HARM)=1419.795 E(CDIH)=15.608 E(NCS )=0.000 E(NOE )=52.013 | | 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 100 steps ----------------------- | E(kin)+E(total)=1173.101 E(kin)=419.103 temperature=24.018 | | Etotal =898.147 grad(E)=1.583 E(BOND)=195.206 E(ANGL)=157.570 | | E(DIHE)=7.072 E(IMPR)=9.166 E(VDW )=114.042 E(ELEC)=343.203 | | E(HARM)=405.079 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=3.844 | | 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 774298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9335.188 E(kin)=6907.229 temperature=395.841 | | Etotal =-16242.417 grad(E)=31.262 E(BOND)=2688.042 E(ANGL)=1821.086 | | E(DIHE)=666.584 E(IMPR)=100.381 E(VDW )=1881.097 E(ELEC)=-25009.082 | | E(HARM)=1524.247 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=63.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9466.353 E(kin)=6946.037 temperature=398.065 | | Etotal =-16412.389 grad(E)=31.275 E(BOND)=2711.761 E(ANGL)=1808.338 | | E(DIHE)=667.418 E(IMPR)=105.302 E(VDW )=1900.594 E(ELEC)=-25162.443 | | E(HARM)=1482.568 E(CDIH)=17.731 E(NCS )=0.000 E(NOE )=56.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.068 E(kin)=114.648 temperature=6.570 | | Etotal =148.917 grad(E)=0.830 E(BOND)=125.047 E(ANGL)=74.224 | | E(DIHE)=2.221 E(IMPR)=4.877 E(VDW )=20.961 E(ELEC)=101.844 | | E(HARM)=48.077 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=6.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9780.328 E(kin)=6786.763 temperature=388.937 | | Etotal =-16567.091 grad(E)=30.915 E(BOND)=2663.038 E(ANGL)=1793.904 | | E(DIHE)=661.882 E(IMPR)=107.399 E(VDW )=1857.778 E(ELEC)=-25161.583 | | E(HARM)=1440.720 E(CDIH)=16.315 E(NCS )=0.000 E(NOE )=53.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=984.395 E(kin)=366.284 temperature=20.991 | | Etotal =746.417 grad(E)=1.402 E(BOND)=178.333 E(ANGL)=135.988 | | E(DIHE)=7.093 E(IMPR)=8.132 E(VDW )=98.658 E(ELEC)=286.327 | | E(HARM)=333.225 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=5.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9534.067 E(kin)=7231.290 temperature=414.412 | | Etotal =-16765.358 grad(E)=30.007 E(BOND)=2542.766 E(ANGL)=1740.448 | | E(DIHE)=655.591 E(IMPR)=117.103 E(VDW )=1930.377 E(ELEC)=-25241.199 | | E(HARM)=1399.708 E(CDIH)=23.358 E(NCS )=0.000 E(NOE )=66.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9354.971 E(kin)=7021.559 temperature=402.393 | | Etotal =-16376.530 grad(E)=31.307 E(BOND)=2713.447 E(ANGL)=1839.822 | | E(DIHE)=661.495 E(IMPR)=106.942 E(VDW )=1863.119 E(ELEC)=-25132.595 | | E(HARM)=1502.546 E(CDIH)=16.613 E(NCS )=0.000 E(NOE )=52.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.367 E(kin)=97.618 temperature=5.594 | | Etotal =145.332 grad(E)=0.718 E(BOND)=123.700 E(ANGL)=61.579 | | E(DIHE)=3.051 E(IMPR)=5.808 E(VDW )=39.373 E(ELEC)=116.954 | | E(HARM)=66.108 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=8.714 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9673.989 E(kin)=6845.462 temperature=392.301 | | Etotal =-16519.451 grad(E)=31.013 E(BOND)=2675.640 E(ANGL)=1805.383 | | E(DIHE)=661.785 E(IMPR)=107.284 E(VDW )=1859.113 E(ELEC)=-25154.336 | | E(HARM)=1456.176 E(CDIH)=16.390 E(NCS )=0.000 E(NOE )=53.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=872.995 E(kin)=336.663 temperature=19.294 | | Etotal =655.700 grad(E)=1.277 E(BOND)=167.791 E(ANGL)=123.340 | | E(DIHE)=6.331 E(IMPR)=7.621 E(VDW )=87.710 E(ELEC)=255.078 | | E(HARM)=291.699 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27770 1.60326 36.48360 velocity [A/ps] : -0.03962 -0.00316 0.01080 ang. mom. [amu A/ps] : 138987.78161 169540.80738 102524.63747 kin. ener. [Kcal/mol] : 0.59342 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27770 1.60326 36.48360 velocity [A/ps] : -0.02164 0.04078 0.00825 ang. mom. [amu A/ps] : -73330.76484 17286.84708 281007.22389 kin. ener. [Kcal/mol] : 0.76928 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27770 1.60326 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9472.742 E(kin)=8692.323 temperature=498.141 | | Etotal =-18165.065 grad(E)=29.499 E(BOND)=2542.766 E(ANGL)=1740.448 | | E(DIHE)=655.591 E(IMPR)=117.103 E(VDW )=1930.377 E(ELEC)=-25241.199 | | E(HARM)=0.000 E(CDIH)=23.358 E(NCS )=0.000 E(NOE )=66.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5306.021 E(kin)=8486.475 temperature=486.344 | | Etotal =-13792.496 grad(E)=36.010 E(BOND)=3338.010 E(ANGL)=2336.457 | | E(DIHE)=677.305 E(IMPR)=137.637 E(VDW )=1667.572 E(ELEC)=-24065.908 | | E(HARM)=2025.572 E(CDIH)=18.510 E(NCS )=0.000 E(NOE )=72.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7137.256 E(kin)=8036.999 temperature=460.586 | | Etotal =-15174.255 grad(E)=33.736 E(BOND)=3035.046 E(ANGL)=2111.428 | | E(DIHE)=665.414 E(IMPR)=120.181 E(VDW )=1888.829 E(ELEC)=-24667.176 | | E(HARM)=1590.027 E(CDIH)=20.161 E(NCS )=0.000 E(NOE )=61.834 | | 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)=1397.343 E(kin)=313.575 temperature=17.970 | | Etotal =1263.848 grad(E)=1.562 E(BOND)=202.722 E(ANGL)=159.503 | | E(DIHE)=6.217 E(IMPR)=9.626 E(VDW )=141.511 E(ELEC)=413.924 | | E(HARM)=682.796 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=8.904 | | 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 772600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5650.661 E(kin)=8783.301 temperature=503.355 | | Etotal =-14433.962 grad(E)=35.887 E(BOND)=3408.563 E(ANGL)=2306.106 | | E(DIHE)=670.222 E(IMPR)=139.739 E(VDW )=1946.239 E(ELEC)=-24740.016 | | E(HARM)=1770.447 E(CDIH)=21.912 E(NCS )=0.000 E(NOE )=42.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5313.742 E(kin)=8790.767 temperature=503.783 | | Etotal =-14104.509 grad(E)=35.652 E(BOND)=3312.902 E(ANGL)=2281.562 | | E(DIHE)=680.104 E(IMPR)=139.769 E(VDW )=1777.036 E(ELEC)=-24217.335 | | E(HARM)=1842.043 E(CDIH)=19.891 E(NCS )=0.000 E(NOE )=59.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.430 E(kin)=120.657 temperature=6.915 | | Etotal =226.443 grad(E)=0.537 E(BOND)=121.793 E(ANGL)=74.781 | | E(DIHE)=3.295 E(IMPR)=2.384 E(VDW )=82.454 E(ELEC)=215.833 | | E(HARM)=64.982 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=7.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6225.499 E(kin)=8413.883 temperature=482.184 | | Etotal =-14639.382 grad(E)=34.694 E(BOND)=3173.974 E(ANGL)=2196.495 | | E(DIHE)=672.759 E(IMPR)=129.975 E(VDW )=1832.932 E(ELEC)=-24442.255 | | E(HARM)=1716.035 E(CDIH)=20.026 E(NCS )=0.000 E(NOE )=60.677 | | 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 100 steps ----------------------- | E(kin)+E(total)=1348.075 E(kin)=445.516 temperature=25.532 | | Etotal =1053.747 grad(E)=1.510 E(BOND)=217.407 E(ANGL)=150.841 | | E(DIHE)=8.871 E(IMPR)=12.045 E(VDW )=128.594 E(ELEC)=399.434 | | E(HARM)=501.093 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=8.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5606.476 E(kin)=8571.414 temperature=491.212 | | Etotal =-14177.890 grad(E)=35.841 E(BOND)=3258.038 E(ANGL)=2365.615 | | E(DIHE)=681.939 E(IMPR)=139.776 E(VDW )=1923.646 E(ELEC)=-24476.343 | | E(HARM)=1830.725 E(CDIH)=30.963 E(NCS )=0.000 E(NOE )=67.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5740.476 E(kin)=8711.150 temperature=499.220 | | Etotal =-14451.627 grad(E)=35.175 E(BOND)=3233.631 E(ANGL)=2272.316 | | E(DIHE)=673.682 E(IMPR)=133.054 E(VDW )=1869.636 E(ELEC)=-24532.370 | | E(HARM)=1819.683 E(CDIH)=19.304 E(NCS )=0.000 E(NOE )=59.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.676 E(kin)=96.909 temperature=5.554 | | Etotal =121.127 grad(E)=0.528 E(BOND)=105.267 E(ANGL)=67.060 | | E(DIHE)=5.634 E(IMPR)=5.341 E(VDW )=58.200 E(ELEC)=96.728 | | E(HARM)=28.068 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=8.591 | | 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)=-6063.825 E(kin)=8512.972 temperature=487.863 | | Etotal =-14576.797 grad(E)=34.854 E(BOND)=3193.860 E(ANGL)=2221.768 | | E(DIHE)=673.067 E(IMPR)=131.001 E(VDW )=1845.167 E(ELEC)=-24472.294 | | E(HARM)=1750.584 E(CDIH)=19.785 E(NCS )=0.000 E(NOE )=60.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1124.671 E(kin)=393.816 temperature=22.569 | | Etotal =867.744 grad(E)=1.291 E(BOND)=189.724 E(ANGL)=133.960 | | E(DIHE)=7.952 E(IMPR)=10.409 E(VDW )=111.592 E(ELEC)=333.599 | | E(HARM)=412.367 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=8.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5709.920 E(kin)=8991.539 temperature=515.289 | | Etotal =-14701.459 grad(E)=34.369 E(BOND)=3084.178 E(ANGL)=2131.831 | | E(DIHE)=674.894 E(IMPR)=130.101 E(VDW )=1877.410 E(ELEC)=-24434.460 | | E(HARM)=1738.486 E(CDIH)=17.093 E(NCS )=0.000 E(NOE )=79.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5601.697 E(kin)=8750.632 temperature=501.483 | | Etotal =-14352.329 grad(E)=35.287 E(BOND)=3256.112 E(ANGL)=2269.628 | | E(DIHE)=680.573 E(IMPR)=135.479 E(VDW )=1885.827 E(ELEC)=-24511.291 | | E(HARM)=1843.184 E(CDIH)=22.515 E(NCS )=0.000 E(NOE )=65.645 | | 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)=46.884 E(kin)=77.529 temperature=4.443 | | Etotal =103.021 grad(E)=0.406 E(BOND)=124.821 E(ANGL)=59.373 | | E(DIHE)=2.818 E(IMPR)=5.258 E(VDW )=18.749 E(ELEC)=81.192 | | E(HARM)=43.108 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=4.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5948.293 E(kin)=8572.387 temperature=491.268 | | Etotal =-14520.680 grad(E)=34.963 E(BOND)=3209.423 E(ANGL)=2233.733 | | E(DIHE)=674.943 E(IMPR)=132.121 E(VDW )=1855.332 E(ELEC)=-24482.043 | | E(HARM)=1773.734 E(CDIH)=20.468 E(NCS )=0.000 E(NOE )=61.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=994.614 E(kin)=358.345 temperature=20.536 | | Etotal =759.497 grad(E)=1.151 E(BOND)=177.815 E(ANGL)=121.531 | | E(DIHE)=7.745 E(IMPR)=9.588 E(VDW )=98.678 E(ELEC)=292.232 | | E(HARM)=360.010 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=7.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.02385 0.01297 -0.05353 ang. mom. [amu A/ps] : 228016.87892-345974.82699 -60591.83886 kin. ener. [Kcal/mol] : 1.25992 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00193 -0.02354 0.02483 ang. mom. [amu A/ps] :-216431.94928 201764.16177 343926.69325 kin. ener. [Kcal/mol] : 0.41082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/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 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 773478 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)=-6394.520 E(kin)=8695.637 temperature=498.331 | | Etotal =-15090.158 grad(E)=33.841 E(BOND)=3084.178 E(ANGL)=2131.831 | | E(DIHE)=2024.681 E(IMPR)=130.101 E(VDW )=1877.410 E(ELEC)=-24434.460 | | E(HARM)=0.000 E(CDIH)=17.093 E(NCS )=0.000 E(NOE )=79.007 | | 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 773432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5169.382 E(kin)=8644.731 temperature=495.414 | | Etotal =-13814.113 grad(E)=34.959 E(BOND)=3175.404 E(ANGL)=2436.594 | | E(DIHE)=1898.099 E(IMPR)=150.097 E(VDW )=1459.368 E(ELEC)=-23006.544 | | E(HARM)=0.000 E(CDIH)=17.110 E(NCS )=0.000 E(NOE )=55.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5764.761 E(kin)=8572.802 temperature=491.291 | | Etotal =-14337.563 grad(E)=34.366 E(BOND)=3181.537 E(ANGL)=2305.004 | | E(DIHE)=1927.067 E(IMPR)=145.613 E(VDW )=1841.590 E(ELEC)=-23825.643 | | E(HARM)=0.000 E(CDIH)=24.180 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)=427.925 E(kin)=102.887 temperature=5.896 | | Etotal =426.248 grad(E)=0.476 E(BOND)=115.387 E(ANGL)=88.091 | | E(DIHE)=30.541 E(IMPR)=9.110 E(VDW )=170.719 E(ELEC)=457.430 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=6.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4262.446 E(kin)=8646.206 temperature=495.498 | | Etotal =-12908.651 grad(E)=35.961 E(BOND)=3230.047 E(ANGL)=2623.988 | | E(DIHE)=1909.188 E(IMPR)=184.744 E(VDW )=787.039 E(ELEC)=-21740.244 | | E(HARM)=0.000 E(CDIH)=18.930 E(NCS )=0.000 E(NOE )=77.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4735.939 E(kin)=8615.591 temperature=493.744 | | Etotal =-13351.530 grad(E)=35.215 E(BOND)=3251.981 E(ANGL)=2494.439 | | E(DIHE)=1898.940 E(IMPR)=169.366 E(VDW )=1033.272 E(ELEC)=-22289.451 | | E(HARM)=0.000 E(CDIH)=21.175 E(NCS )=0.000 E(NOE )=68.747 | | 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)=292.006 E(kin)=91.441 temperature=5.240 | | Etotal =310.014 grad(E)=0.473 E(BOND)=98.424 E(ANGL)=75.115 | | E(DIHE)=4.736 E(IMPR)=13.887 E(VDW )=171.898 E(ELEC)=384.856 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=7.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5250.350 E(kin)=8594.197 temperature=492.518 | | Etotal =-13844.547 grad(E)=34.790 E(BOND)=3216.759 E(ANGL)=2399.722 | | E(DIHE)=1913.003 E(IMPR)=157.490 E(VDW )=1437.431 E(ELEC)=-23057.547 | | E(HARM)=0.000 E(CDIH)=22.678 E(NCS )=0.000 E(NOE )=65.917 | | 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 100 steps ----------------------- | E(kin)+E(total)=631.516 E(kin)=99.656 temperature=5.711 | | Etotal =618.032 grad(E)=0.637 E(BOND)=112.877 E(ANGL)=125.190 | | E(DIHE)=25.988 E(IMPR)=16.702 E(VDW )=438.967 E(ELEC)=876.727 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3990.506 E(kin)=8717.316 temperature=499.573 | | Etotal =-12707.823 grad(E)=36.114 E(BOND)=3239.218 E(ANGL)=2684.669 | | E(DIHE)=1883.254 E(IMPR)=175.998 E(VDW )=630.674 E(ELEC)=-21418.304 | | E(HARM)=0.000 E(CDIH)=20.874 E(NCS )=0.000 E(NOE )=75.794 | | 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)=-4061.985 E(kin)=8693.762 temperature=498.223 | | Etotal =-12755.747 grad(E)=35.734 E(BOND)=3322.421 E(ANGL)=2626.307 | | E(DIHE)=1907.894 E(IMPR)=184.157 E(VDW )=690.584 E(ELEC)=-21584.463 | | E(HARM)=0.000 E(CDIH)=22.106 E(NCS )=0.000 E(NOE )=75.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.999 E(kin)=83.278 temperature=4.773 | | Etotal =96.663 grad(E)=0.417 E(BOND)=77.350 E(ANGL)=53.955 | | E(DIHE)=11.627 E(IMPR)=4.013 E(VDW )=44.440 E(ELEC)=110.370 | | E(HARM)=0.000 E(CDIH)=5.298 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4854.229 E(kin)=8627.385 temperature=494.420 | | Etotal =-13481.614 grad(E)=35.105 E(BOND)=3251.980 E(ANGL)=2475.250 | | E(DIHE)=1911.300 E(IMPR)=166.379 E(VDW )=1188.482 E(ELEC)=-22566.519 | | E(HARM)=0.000 E(CDIH)=22.487 E(NCS )=0.000 E(NOE )=69.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=763.035 E(kin)=105.525 temperature=6.047 | | Etotal =721.940 grad(E)=0.725 E(BOND)=113.884 E(ANGL)=151.089 | | E(DIHE)=22.386 E(IMPR)=18.692 E(VDW )=503.061 E(ELEC)=999.355 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=8.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3855.223 E(kin)=8778.177 temperature=503.061 | | Etotal =-12633.400 grad(E)=35.836 E(BOND)=3269.933 E(ANGL)=2634.345 | | E(DIHE)=1915.007 E(IMPR)=177.717 E(VDW )=789.458 E(ELEC)=-21534.626 | | E(HARM)=0.000 E(CDIH)=23.797 E(NCS )=0.000 E(NOE )=90.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3899.759 E(kin)=8710.236 temperature=499.168 | | Etotal =-12609.994 grad(E)=35.859 E(BOND)=3339.657 E(ANGL)=2634.445 | | E(DIHE)=1902.796 E(IMPR)=186.113 E(VDW )=635.357 E(ELEC)=-21413.868 | | E(HARM)=0.000 E(CDIH)=25.629 E(NCS )=0.000 E(NOE )=79.878 | | 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)=55.650 E(kin)=77.307 temperature=4.430 | | Etotal =90.490 grad(E)=0.544 E(BOND)=87.513 E(ANGL)=57.000 | | E(DIHE)=19.523 E(IMPR)=9.639 E(VDW )=64.251 E(ELEC)=81.732 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=7.384 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4615.611 E(kin)=8648.098 temperature=495.607 | | Etotal =-13263.709 grad(E)=35.294 E(BOND)=3273.899 E(ANGL)=2515.049 | | E(DIHE)=1909.174 E(IMPR)=171.312 E(VDW )=1050.201 E(ELEC)=-22278.356 | | E(HARM)=0.000 E(CDIH)=23.273 E(NCS )=0.000 E(NOE )=71.740 | | 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 200 steps ----------------------- | E(kin)+E(total)=779.908 E(kin)=105.512 temperature=6.047 | | Etotal =731.706 grad(E)=0.758 E(BOND)=114.381 E(ANGL)=150.615 | | E(DIHE)=22.016 E(IMPR)=18.928 E(VDW )=498.197 E(ELEC)=999.908 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=9.727 | | 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 741670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3870.278 E(kin)=8866.814 temperature=508.141 | | Etotal =-12737.092 grad(E)=35.106 E(BOND)=3356.513 E(ANGL)=2508.867 | | E(DIHE)=1891.547 E(IMPR)=162.924 E(VDW )=696.991 E(ELEC)=-21452.411 | | E(HARM)=0.000 E(CDIH)=19.213 E(NCS )=0.000 E(NOE )=79.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3836.513 E(kin)=8726.400 temperature=500.094 | | Etotal =-12562.913 grad(E)=35.921 E(BOND)=3347.862 E(ANGL)=2640.984 | | E(DIHE)=1907.498 E(IMPR)=175.465 E(VDW )=755.100 E(ELEC)=-21490.557 | | E(HARM)=0.000 E(CDIH)=26.518 E(NCS )=0.000 E(NOE )=74.217 | | 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)=24.051 E(kin)=70.746 temperature=4.054 | | Etotal =79.168 grad(E)=0.562 E(BOND)=80.105 E(ANGL)=65.687 | | E(DIHE)=12.336 E(IMPR)=9.021 E(VDW )=22.324 E(ELEC)=76.982 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=6.026 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4459.792 E(kin)=8663.758 temperature=496.504 | | Etotal =-13123.550 grad(E)=35.419 E(BOND)=3288.692 E(ANGL)=2540.236 | | E(DIHE)=1908.839 E(IMPR)=172.143 E(VDW )=991.181 E(ELEC)=-22120.796 | | E(HARM)=0.000 E(CDIH)=23.922 E(NCS )=0.000 E(NOE )=72.235 | | 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 250 steps ----------------------- | E(kin)+E(total)=764.094 E(kin)=104.347 temperature=5.980 | | Etotal =712.844 grad(E)=0.766 E(BOND)=112.361 E(ANGL)=146.794 | | E(DIHE)=20.461 E(IMPR)=17.483 E(VDW )=461.079 E(ELEC)=948.862 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=9.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3650.657 E(kin)=8666.063 temperature=496.636 | | Etotal =-12316.720 grad(E)=35.368 E(BOND)=3479.067 E(ANGL)=2568.868 | | E(DIHE)=1876.030 E(IMPR)=194.140 E(VDW )=650.365 E(ELEC)=-21169.923 | | E(HARM)=0.000 E(CDIH)=22.904 E(NCS )=0.000 E(NOE )=61.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3798.744 E(kin)=8692.942 temperature=498.176 | | Etotal =-12491.686 grad(E)=35.906 E(BOND)=3322.504 E(ANGL)=2645.368 | | E(DIHE)=1886.959 E(IMPR)=185.446 E(VDW )=661.391 E(ELEC)=-21294.511 | | E(HARM)=0.000 E(CDIH)=24.403 E(NCS )=0.000 E(NOE )=76.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.657 E(kin)=70.497 temperature=4.040 | | Etotal =122.623 grad(E)=0.482 E(BOND)=80.908 E(ANGL)=63.155 | | E(DIHE)=8.332 E(IMPR)=11.019 E(VDW )=35.275 E(ELEC)=131.759 | | E(HARM)=0.000 E(CDIH)=7.061 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4349.617 E(kin)=8668.622 temperature=496.783 | | Etotal =-13018.239 grad(E)=35.500 E(BOND)=3294.327 E(ANGL)=2557.758 | | E(DIHE)=1905.192 E(IMPR)=174.360 E(VDW )=936.216 E(ELEC)=-21983.082 | | E(HARM)=0.000 E(CDIH)=24.002 E(NCS )=0.000 E(NOE )=72.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=740.573 E(kin)=100.101 temperature=5.737 | | Etotal =693.839 grad(E)=0.748 E(BOND)=108.493 E(ANGL)=141.975 | | E(DIHE)=20.662 E(IMPR)=17.307 E(VDW )=438.719 E(ELEC)=920.870 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=9.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3572.562 E(kin)=8723.484 temperature=499.927 | | Etotal =-12296.046 grad(E)=36.113 E(BOND)=3371.099 E(ANGL)=2605.536 | | E(DIHE)=1861.621 E(IMPR)=182.200 E(VDW )=574.063 E(ELEC)=-21000.323 | | E(HARM)=0.000 E(CDIH)=19.475 E(NCS )=0.000 E(NOE )=90.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3555.246 E(kin)=8717.915 temperature=499.608 | | Etotal =-12273.160 grad(E)=36.193 E(BOND)=3367.117 E(ANGL)=2641.598 | | E(DIHE)=1872.799 E(IMPR)=191.869 E(VDW )=610.462 E(ELEC)=-21060.726 | | E(HARM)=0.000 E(CDIH)=23.912 E(NCS )=0.000 E(NOE )=79.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.192 E(kin)=76.965 temperature=4.411 | | Etotal =78.741 grad(E)=0.525 E(BOND)=73.868 E(ANGL)=57.226 | | E(DIHE)=10.240 E(IMPR)=4.754 E(VDW )=57.860 E(ELEC)=77.762 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=8.635 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4236.135 E(kin)=8675.664 temperature=497.186 | | Etotal =-12911.799 grad(E)=35.599 E(BOND)=3304.726 E(ANGL)=2569.735 | | E(DIHE)=1900.565 E(IMPR)=176.861 E(VDW )=889.679 E(ELEC)=-21851.317 | | E(HARM)=0.000 E(CDIH)=23.989 E(NCS )=0.000 E(NOE )=73.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=739.894 E(kin)=98.653 temperature=5.654 | | Etotal =693.903 grad(E)=0.761 E(BOND)=107.319 E(ANGL)=136.403 | | E(DIHE)=22.570 E(IMPR)=17.248 E(VDW )=422.433 E(ELEC)=912.083 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=9.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3440.490 E(kin)=8778.607 temperature=503.086 | | Etotal =-12219.097 grad(E)=36.479 E(BOND)=3371.630 E(ANGL)=2634.291 | | E(DIHE)=1898.677 E(IMPR)=188.005 E(VDW )=637.975 E(ELEC)=-21051.270 | | E(HARM)=0.000 E(CDIH)=18.095 E(NCS )=0.000 E(NOE )=83.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3507.609 E(kin)=8713.250 temperature=499.340 | | Etotal =-12220.858 grad(E)=36.270 E(BOND)=3364.487 E(ANGL)=2639.135 | | E(DIHE)=1877.036 E(IMPR)=183.297 E(VDW )=574.224 E(ELEC)=-20951.845 | | E(HARM)=0.000 E(CDIH)=22.401 E(NCS )=0.000 E(NOE )=70.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.087 E(kin)=75.175 temperature=4.308 | | Etotal =90.533 grad(E)=0.544 E(BOND)=72.751 E(ANGL)=64.906 | | E(DIHE)=11.996 E(IMPR)=4.935 E(VDW )=38.050 E(ELEC)=56.986 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=6.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4145.069 E(kin)=8680.362 temperature=497.456 | | Etotal =-12825.432 grad(E)=35.683 E(BOND)=3312.196 E(ANGL)=2578.410 | | E(DIHE)=1897.624 E(IMPR)=177.666 E(VDW )=850.247 E(ELEC)=-21738.883 | | E(HARM)=0.000 E(CDIH)=23.791 E(NCS )=0.000 E(NOE )=73.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=733.044 E(kin)=96.834 temperature=5.549 | | Etotal =688.879 grad(E)=0.770 E(BOND)=105.499 E(ANGL)=131.657 | | E(DIHE)=22.897 E(IMPR)=16.367 E(VDW )=408.912 E(ELEC)=903.772 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=9.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3491.842 E(kin)=8649.962 temperature=495.713 | | Etotal =-12141.805 grad(E)=36.735 E(BOND)=3490.133 E(ANGL)=2663.575 | | E(DIHE)=1874.253 E(IMPR)=188.715 E(VDW )=594.095 E(ELEC)=-21046.732 | | E(HARM)=0.000 E(CDIH)=26.185 E(NCS )=0.000 E(NOE )=67.971 | | 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)=-3513.252 E(kin)=8728.514 temperature=500.215 | | Etotal =-12241.766 grad(E)=36.220 E(BOND)=3365.793 E(ANGL)=2621.513 | | E(DIHE)=1893.401 E(IMPR)=181.746 E(VDW )=563.252 E(ELEC)=-20960.368 | | E(HARM)=0.000 E(CDIH)=24.359 E(NCS )=0.000 E(NOE )=68.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.060 E(kin)=57.945 temperature=3.321 | | Etotal =59.137 grad(E)=0.279 E(BOND)=84.981 E(ANGL)=54.781 | | E(DIHE)=12.235 E(IMPR)=4.153 E(VDW )=50.297 E(ELEC)=92.910 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=8.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4074.867 E(kin)=8685.712 temperature=497.762 | | Etotal =-12760.580 grad(E)=35.743 E(BOND)=3318.151 E(ANGL)=2583.199 | | E(DIHE)=1897.155 E(IMPR)=178.119 E(VDW )=818.359 E(ELEC)=-21652.381 | | E(HARM)=0.000 E(CDIH)=23.854 E(NCS )=0.000 E(NOE )=72.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=719.131 E(kin)=94.536 temperature=5.418 | | Etotal =675.175 grad(E)=0.751 E(BOND)=104.783 E(ANGL)=126.192 | | E(DIHE)=22.009 E(IMPR)=15.546 E(VDW )=396.290 E(ELEC)=887.055 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=9.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3491.328 E(kin)=8690.211 temperature=498.020 | | Etotal =-12181.539 grad(E)=36.132 E(BOND)=3426.365 E(ANGL)=2751.857 | | E(DIHE)=1846.030 E(IMPR)=196.788 E(VDW )=629.281 E(ELEC)=-21130.118 | | E(HARM)=0.000 E(CDIH)=22.492 E(NCS )=0.000 E(NOE )=75.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3521.240 E(kin)=8724.101 temperature=499.962 | | Etotal =-12245.341 grad(E)=36.131 E(BOND)=3335.476 E(ANGL)=2660.434 | | E(DIHE)=1862.103 E(IMPR)=191.373 E(VDW )=630.696 E(ELEC)=-21029.387 | | E(HARM)=0.000 E(CDIH)=23.848 E(NCS )=0.000 E(NOE )=80.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.315 E(kin)=54.546 temperature=3.126 | | Etotal =57.540 grad(E)=0.236 E(BOND)=70.217 E(ANGL)=31.518 | | E(DIHE)=9.781 E(IMPR)=9.925 E(VDW )=16.822 E(ELEC)=45.735 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4019.505 E(kin)=8689.551 temperature=497.982 | | Etotal =-12709.056 grad(E)=35.782 E(BOND)=3319.884 E(ANGL)=2590.923 | | E(DIHE)=1893.649 E(IMPR)=179.445 E(VDW )=799.593 E(ELEC)=-21590.082 | | E(HARM)=0.000 E(CDIH)=23.853 E(NCS )=0.000 E(NOE )=73.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=702.199 E(kin)=92.051 temperature=5.275 | | Etotal =659.165 grad(E)=0.726 E(BOND)=101.988 E(ANGL)=122.345 | | E(DIHE)=23.582 E(IMPR)=15.594 E(VDW )=380.183 E(ELEC)=862.160 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=9.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3553.606 E(kin)=8628.721 temperature=494.496 | | Etotal =-12182.328 grad(E)=36.683 E(BOND)=3431.537 E(ANGL)=2653.656 | | E(DIHE)=1851.130 E(IMPR)=196.838 E(VDW )=639.673 E(ELEC)=-21070.780 | | E(HARM)=0.000 E(CDIH)=40.604 E(NCS )=0.000 E(NOE )=75.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3522.310 E(kin)=8732.295 temperature=500.432 | | Etotal =-12254.605 grad(E)=36.183 E(BOND)=3352.859 E(ANGL)=2663.770 | | E(DIHE)=1849.656 E(IMPR)=191.815 E(VDW )=599.881 E(ELEC)=-21018.331 | | E(HARM)=0.000 E(CDIH)=27.126 E(NCS )=0.000 E(NOE )=78.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.533 E(kin)=50.256 temperature=2.880 | | Etotal =60.249 grad(E)=0.251 E(BOND)=72.713 E(ANGL)=43.569 | | E(DIHE)=6.709 E(IMPR)=7.955 E(VDW )=14.863 E(ELEC)=54.707 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=7.178 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3974.305 E(kin)=8693.437 temperature=498.205 | | Etotal =-12667.742 grad(E)=35.818 E(BOND)=3322.881 E(ANGL)=2597.545 | | E(DIHE)=1889.650 E(IMPR)=180.569 E(VDW )=781.437 E(ELEC)=-21538.104 | | E(HARM)=0.000 E(CDIH)=24.151 E(NCS )=0.000 E(NOE )=74.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=684.706 E(kin)=89.910 temperature=5.153 | | Etotal =642.181 grad(E)=0.705 E(BOND)=100.132 E(ANGL)=119.242 | | E(DIHE)=25.876 E(IMPR)=15.475 E(VDW )=367.036 E(ELEC)=838.472 | | E(HARM)=0.000 E(CDIH)=6.173 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 | ------------------------------------------------------------------------------- NBONDS: found 720381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3485.556 E(kin)=8652.125 temperature=495.837 | | Etotal =-12137.681 grad(E)=36.644 E(BOND)=3414.253 E(ANGL)=2660.956 | | E(DIHE)=1854.992 E(IMPR)=197.085 E(VDW )=602.764 E(ELEC)=-20935.635 | | E(HARM)=0.000 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=57.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3522.684 E(kin)=8718.219 temperature=499.625 | | Etotal =-12240.903 grad(E)=36.112 E(BOND)=3336.191 E(ANGL)=2637.517 | | E(DIHE)=1869.793 E(IMPR)=189.144 E(VDW )=621.969 E(ELEC)=-20988.652 | | E(HARM)=0.000 E(CDIH)=22.927 E(NCS )=0.000 E(NOE )=70.209 | | 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)=23.909 E(kin)=70.698 temperature=4.052 | | Etotal =75.740 grad(E)=0.479 E(BOND)=69.043 E(ANGL)=65.072 | | E(DIHE)=8.393 E(IMPR)=5.730 E(VDW )=31.131 E(ELEC)=53.519 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=6.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3936.670 E(kin)=8695.502 temperature=498.323 | | Etotal =-12632.172 grad(E)=35.843 E(BOND)=3323.990 E(ANGL)=2600.876 | | E(DIHE)=1887.995 E(IMPR)=181.284 E(VDW )=768.148 E(ELEC)=-21492.317 | | E(HARM)=0.000 E(CDIH)=24.049 E(NCS )=0.000 E(NOE )=73.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=667.370 E(kin)=88.733 temperature=5.085 | | Etotal =626.439 grad(E)=0.694 E(BOND)=97.988 E(ANGL)=116.227 | | E(DIHE)=25.491 E(IMPR)=15.095 E(VDW )=354.278 E(ELEC)=817.159 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=9.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3514.998 E(kin)=8773.663 temperature=502.802 | | Etotal =-12288.661 grad(E)=35.818 E(BOND)=3346.296 E(ANGL)=2596.240 | | E(DIHE)=1841.089 E(IMPR)=185.029 E(VDW )=562.623 E(ELEC)=-20920.938 | | E(HARM)=0.000 E(CDIH)=34.344 E(NCS )=0.000 E(NOE )=66.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3485.999 E(kin)=8729.592 temperature=500.277 | | Etotal =-12215.591 grad(E)=36.099 E(BOND)=3320.860 E(ANGL)=2641.123 | | E(DIHE)=1855.412 E(IMPR)=196.378 E(VDW )=596.577 E(ELEC)=-20919.486 | | E(HARM)=0.000 E(CDIH)=21.623 E(NCS )=0.000 E(NOE )=71.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.736 E(kin)=65.563 temperature=3.757 | | Etotal =76.493 grad(E)=0.533 E(BOND)=70.471 E(ANGL)=66.461 | | E(DIHE)=9.488 E(IMPR)=4.213 E(VDW )=40.257 E(ELEC)=55.920 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=8.114 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3902.003 E(kin)=8698.125 temperature=498.473 | | Etotal =-12600.128 grad(E)=35.862 E(BOND)=3323.750 E(ANGL)=2603.972 | | E(DIHE)=1885.489 E(IMPR)=182.445 E(VDW )=754.950 E(ELEC)=-21448.253 | | E(HARM)=0.000 E(CDIH)=23.862 E(NCS )=0.000 E(NOE )=73.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=652.386 E(kin)=87.642 temperature=5.023 | | Etotal =612.382 grad(E)=0.687 E(BOND)=96.155 E(ANGL)=113.685 | | E(DIHE)=26.117 E(IMPR)=15.096 E(VDW )=343.617 E(ELEC)=799.952 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=9.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3599.562 E(kin)=8703.801 temperature=498.799 | | Etotal =-12303.363 grad(E)=35.641 E(BOND)=3320.361 E(ANGL)=2536.165 | | E(DIHE)=1852.754 E(IMPR)=188.336 E(VDW )=623.547 E(ELEC)=-20939.215 | | E(HARM)=0.000 E(CDIH)=21.986 E(NCS )=0.000 E(NOE )=92.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3553.626 E(kin)=8732.516 temperature=500.444 | | Etotal =-12286.142 grad(E)=36.053 E(BOND)=3322.369 E(ANGL)=2602.081 | | E(DIHE)=1850.638 E(IMPR)=190.046 E(VDW )=561.032 E(ELEC)=-20918.309 | | E(HARM)=0.000 E(CDIH)=24.807 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.035 E(kin)=61.199 temperature=3.507 | | Etotal =73.951 grad(E)=0.449 E(BOND)=66.161 E(ANGL)=50.931 | | E(DIHE)=11.252 E(IMPR)=5.813 E(VDW )=35.666 E(ELEC)=43.074 | | E(HARM)=0.000 E(CDIH)=6.337 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3877.119 E(kin)=8700.581 temperature=498.614 | | Etotal =-12577.700 grad(E)=35.876 E(BOND)=3323.651 E(ANGL)=2603.837 | | E(DIHE)=1883.000 E(IMPR)=182.988 E(VDW )=741.099 E(ELEC)=-21410.400 | | E(HARM)=0.000 E(CDIH)=23.930 E(NCS )=0.000 E(NOE )=74.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=635.111 E(kin)=86.478 temperature=4.956 | | Etotal =595.948 grad(E)=0.674 E(BOND)=94.330 E(ANGL)=110.393 | | E(DIHE)=26.888 E(IMPR)=14.760 E(VDW )=334.999 E(ELEC)=782.927 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=9.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3516.508 E(kin)=8766.870 temperature=502.413 | | Etotal =-12283.378 grad(E)=35.972 E(BOND)=3287.245 E(ANGL)=2579.064 | | E(DIHE)=1848.097 E(IMPR)=185.396 E(VDW )=622.574 E(ELEC)=-20903.257 | | E(HARM)=0.000 E(CDIH)=25.138 E(NCS )=0.000 E(NOE )=72.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3534.832 E(kin)=8717.500 temperature=499.584 | | Etotal =-12252.332 grad(E)=36.054 E(BOND)=3314.954 E(ANGL)=2632.207 | | E(DIHE)=1854.512 E(IMPR)=190.107 E(VDW )=637.995 E(ELEC)=-20974.112 | | E(HARM)=0.000 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=69.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.395 E(kin)=59.650 temperature=3.418 | | Etotal =57.902 grad(E)=0.318 E(BOND)=75.974 E(ANGL)=42.388 | | E(DIHE)=13.297 E(IMPR)=6.416 E(VDW )=30.642 E(ELEC)=46.532 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=10.560 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3854.300 E(kin)=8701.709 temperature=498.679 | | Etotal =-12556.009 grad(E)=35.888 E(BOND)=3323.071 E(ANGL)=2605.728 | | E(DIHE)=1881.100 E(IMPR)=183.462 E(VDW )=734.225 E(ELEC)=-21381.314 | | E(HARM)=0.000 E(CDIH)=23.857 E(NCS )=0.000 E(NOE )=73.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=619.505 E(kin)=85.058 temperature=4.875 | | Etotal =581.625 grad(E)=0.658 E(BOND)=93.244 E(ANGL)=107.444 | | E(DIHE)=27.149 E(IMPR)=14.465 E(VDW )=324.756 E(ELEC)=764.263 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=9.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3405.007 E(kin)=8664.543 temperature=496.549 | | Etotal =-12069.549 grad(E)=36.253 E(BOND)=3343.351 E(ANGL)=2692.431 | | E(DIHE)=1838.486 E(IMPR)=189.293 E(VDW )=660.192 E(ELEC)=-20887.406 | | E(HARM)=0.000 E(CDIH)=17.613 E(NCS )=0.000 E(NOE )=76.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3466.951 E(kin)=8709.201 temperature=499.108 | | Etotal =-12176.152 grad(E)=36.119 E(BOND)=3321.783 E(ANGL)=2635.702 | | E(DIHE)=1844.917 E(IMPR)=194.223 E(VDW )=621.349 E(ELEC)=-20891.842 | | E(HARM)=0.000 E(CDIH)=21.328 E(NCS )=0.000 E(NOE )=76.389 | | 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)=28.327 E(kin)=42.394 temperature=2.430 | | Etotal =50.238 grad(E)=0.133 E(BOND)=67.711 E(ANGL)=38.589 | | E(DIHE)=11.470 E(IMPR)=8.374 E(VDW )=21.173 E(ELEC)=47.631 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=8.870 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3830.091 E(kin)=8702.177 temperature=498.706 | | Etotal =-12532.268 grad(E)=35.902 E(BOND)=3322.991 E(ANGL)=2607.602 | | E(DIHE)=1878.839 E(IMPR)=184.135 E(VDW )=727.171 E(ELEC)=-21350.722 | | E(HARM)=0.000 E(CDIH)=23.699 E(NCS )=0.000 E(NOE )=74.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=607.159 E(kin)=83.056 temperature=4.760 | | Etotal =570.752 grad(E)=0.640 E(BOND)=91.857 E(ANGL)=104.730 | | E(DIHE)=27.856 E(IMPR)=14.398 E(VDW )=315.673 E(ELEC)=749.514 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=9.479 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3482.978 E(kin)=8841.561 temperature=506.694 | | Etotal =-12324.538 grad(E)=35.741 E(BOND)=3255.198 E(ANGL)=2606.816 | | E(DIHE)=1845.065 E(IMPR)=193.760 E(VDW )=615.850 E(ELEC)=-20936.692 | | E(HARM)=0.000 E(CDIH)=24.845 E(NCS )=0.000 E(NOE )=70.618 | | 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)=-3409.025 E(kin)=8738.555 temperature=500.790 | | Etotal =-12147.580 grad(E)=36.197 E(BOND)=3337.907 E(ANGL)=2659.443 | | E(DIHE)=1835.021 E(IMPR)=191.767 E(VDW )=617.748 E(ELEC)=-20883.197 | | E(HARM)=0.000 E(CDIH)=19.139 E(NCS )=0.000 E(NOE )=74.592 | | 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)=37.394 E(kin)=59.459 temperature=3.407 | | Etotal =72.245 grad(E)=0.218 E(BOND)=54.879 E(ANGL)=34.017 | | E(DIHE)=8.333 E(IMPR)=5.286 E(VDW )=29.688 E(ELEC)=57.355 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=7.577 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3805.322 E(kin)=8704.317 temperature=498.828 | | Etotal =-12509.639 grad(E)=35.920 E(BOND)=3323.868 E(ANGL)=2610.651 | | E(DIHE)=1876.261 E(IMPR)=184.584 E(VDW )=720.734 E(ELEC)=-21323.220 | | E(HARM)=0.000 E(CDIH)=23.430 E(NCS )=0.000 E(NOE )=74.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=597.373 E(kin)=82.303 temperature=4.717 | | Etotal =561.333 grad(E)=0.627 E(BOND)=90.171 E(ANGL)=102.664 | | E(DIHE)=28.995 E(IMPR)=14.142 E(VDW )=307.412 E(ELEC)=735.541 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=9.379 | | 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 734496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3679.797 E(kin)=8782.378 temperature=503.302 | | Etotal =-12462.176 grad(E)=35.637 E(BOND)=3182.590 E(ANGL)=2605.492 | | E(DIHE)=1850.721 E(IMPR)=196.368 E(VDW )=689.809 E(ELEC)=-21086.795 | | E(HARM)=0.000 E(CDIH)=25.616 E(NCS )=0.000 E(NOE )=74.023 | | 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)=-3571.806 E(kin)=8747.306 temperature=501.292 | | Etotal =-12319.112 grad(E)=36.023 E(BOND)=3298.301 E(ANGL)=2634.760 | | E(DIHE)=1855.721 E(IMPR)=191.475 E(VDW )=690.124 E(ELEC)=-21089.692 | | E(HARM)=0.000 E(CDIH)=22.930 E(NCS )=0.000 E(NOE )=77.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.565 E(kin)=55.290 temperature=3.169 | | Etotal =74.936 grad(E)=0.248 E(BOND)=54.951 E(ANGL)=42.345 | | E(DIHE)=8.221 E(IMPR)=6.139 E(VDW )=33.780 E(ELEC)=80.772 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=11.104 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3792.349 E(kin)=8706.705 temperature=498.965 | | Etotal =-12499.054 grad(E)=35.925 E(BOND)=3322.448 E(ANGL)=2611.991 | | E(DIHE)=1875.120 E(IMPR)=184.967 E(VDW )=719.033 E(ELEC)=-21310.247 | | E(HARM)=0.000 E(CDIH)=23.403 E(NCS )=0.000 E(NOE )=74.231 | | 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 900 steps ----------------------- | E(kin)+E(total)=583.105 E(kin)=81.635 temperature=4.678 | | Etotal =547.546 grad(E)=0.613 E(BOND)=88.776 E(ANGL)=100.422 | | E(DIHE)=28.633 E(IMPR)=13.909 E(VDW )=298.940 E(ELEC)=717.069 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=9.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3553.292 E(kin)=8726.099 temperature=500.077 | | Etotal =-12279.392 grad(E)=35.899 E(BOND)=3239.293 E(ANGL)=2655.973 | | E(DIHE)=1838.532 E(IMPR)=204.912 E(VDW )=638.414 E(ELEC)=-20948.448 | | E(HARM)=0.000 E(CDIH)=23.514 E(NCS )=0.000 E(NOE )=68.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3629.130 E(kin)=8707.427 temperature=499.007 | | Etotal =-12336.557 grad(E)=35.944 E(BOND)=3278.788 E(ANGL)=2595.794 | | E(DIHE)=1849.507 E(IMPR)=198.249 E(VDW )=647.714 E(ELEC)=-21005.622 | | E(HARM)=0.000 E(CDIH)=23.163 E(NCS )=0.000 E(NOE )=75.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.724 E(kin)=52.984 temperature=3.036 | | Etotal =76.096 grad(E)=0.217 E(BOND)=75.617 E(ANGL)=35.014 | | E(DIHE)=7.387 E(IMPR)=6.842 E(VDW )=42.961 E(ELEC)=67.515 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=3.539 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3783.758 E(kin)=8706.743 temperature=498.967 | | Etotal =-12490.502 grad(E)=35.926 E(BOND)=3320.150 E(ANGL)=2611.138 | | E(DIHE)=1873.772 E(IMPR)=185.666 E(VDW )=715.280 E(ELEC)=-21294.214 | | E(HARM)=0.000 E(CDIH)=23.390 E(NCS )=0.000 E(NOE )=74.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=568.865 E(kin)=80.382 temperature=4.607 | | Etotal =534.461 grad(E)=0.599 E(BOND)=88.670 E(ANGL)=98.140 | | E(DIHE)=28.501 E(IMPR)=13.948 E(VDW )=291.569 E(ELEC)=701.422 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=9.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3554.909 E(kin)=8710.016 temperature=499.155 | | Etotal =-12264.925 grad(E)=35.855 E(BOND)=3202.699 E(ANGL)=2698.935 | | E(DIHE)=1853.027 E(IMPR)=193.432 E(VDW )=589.586 E(ELEC)=-20898.409 | | E(HARM)=0.000 E(CDIH)=24.287 E(NCS )=0.000 E(NOE )=71.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3547.205 E(kin)=8725.176 temperature=500.024 | | Etotal =-12272.380 grad(E)=35.941 E(BOND)=3296.702 E(ANGL)=2657.187 | | E(DIHE)=1851.085 E(IMPR)=194.951 E(VDW )=590.269 E(ELEC)=-20958.832 | | E(HARM)=0.000 E(CDIH)=20.971 E(NCS )=0.000 E(NOE )=75.287 | | 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)=10.648 E(kin)=34.869 temperature=1.998 | | Etotal =34.400 grad(E)=0.153 E(BOND)=59.787 E(ANGL)=32.739 | | E(DIHE)=7.746 E(IMPR)=5.390 E(VDW )=13.387 E(ELEC)=46.771 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=5.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3771.931 E(kin)=8707.665 temperature=499.020 | | Etotal =-12479.596 grad(E)=35.927 E(BOND)=3318.977 E(ANGL)=2613.441 | | E(DIHE)=1872.638 E(IMPR)=186.130 E(VDW )=709.029 E(ELEC)=-21277.445 | | E(HARM)=0.000 E(CDIH)=23.269 E(NCS )=0.000 E(NOE )=74.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=556.858 E(kin)=78.836 temperature=4.518 | | Etotal =523.149 grad(E)=0.584 E(BOND)=87.602 E(ANGL)=96.458 | | E(DIHE)=28.269 E(IMPR)=13.797 E(VDW )=285.505 E(ELEC)=687.637 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=9.155 | | 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 743044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3591.823 E(kin)=8699.000 temperature=498.524 | | Etotal =-12290.823 grad(E)=35.965 E(BOND)=3215.729 E(ANGL)=2580.365 | | E(DIHE)=1852.523 E(IMPR)=180.002 E(VDW )=756.930 E(ELEC)=-20973.863 | | E(HARM)=0.000 E(CDIH)=22.018 E(NCS )=0.000 E(NOE )=75.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3569.915 E(kin)=8729.637 temperature=500.279 | | Etotal =-12299.552 grad(E)=35.902 E(BOND)=3278.961 E(ANGL)=2606.867 | | E(DIHE)=1850.758 E(IMPR)=191.035 E(VDW )=643.394 E(ELEC)=-20966.705 | | E(HARM)=0.000 E(CDIH)=21.693 E(NCS )=0.000 E(NOE )=74.445 | | 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)=35.111 E(kin)=49.861 temperature=2.857 | | Etotal =55.555 grad(E)=0.127 E(BOND)=78.315 E(ANGL)=34.152 | | E(DIHE)=7.717 E(IMPR)=8.278 E(VDW )=55.054 E(ELEC)=68.565 | | E(HARM)=0.000 E(CDIH)=4.598 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 1050 steps ----------------------------- | E(kin)+E(total)=-3762.311 E(kin)=8708.711 temperature=499.080 | | Etotal =-12471.022 grad(E)=35.926 E(BOND)=3317.072 E(ANGL)=2613.128 | | E(DIHE)=1871.596 E(IMPR)=186.364 E(VDW )=705.904 E(ELEC)=-21262.647 | | E(HARM)=0.000 E(CDIH)=23.194 E(NCS )=0.000 E(NOE )=74.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=545.192 E(kin)=77.842 temperature=4.461 | | Etotal =512.123 grad(E)=0.571 E(BOND)=87.598 E(ANGL)=94.438 | | E(DIHE)=28.029 E(IMPR)=13.625 E(VDW )=279.233 E(ELEC)=674.486 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=9.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3525.479 E(kin)=8671.321 temperature=496.937 | | Etotal =-12196.800 grad(E)=36.063 E(BOND)=3206.386 E(ANGL)=2663.521 | | E(DIHE)=1860.254 E(IMPR)=194.384 E(VDW )=733.552 E(ELEC)=-20948.849 | | E(HARM)=0.000 E(CDIH)=34.971 E(NCS )=0.000 E(NOE )=58.981 | | 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)=-3561.904 E(kin)=8716.306 temperature=499.515 | | Etotal =-12278.210 grad(E)=35.886 E(BOND)=3287.102 E(ANGL)=2627.872 | | E(DIHE)=1853.118 E(IMPR)=187.613 E(VDW )=716.237 E(ELEC)=-21044.234 | | E(HARM)=0.000 E(CDIH)=24.381 E(NCS )=0.000 E(NOE )=69.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.820 E(kin)=39.184 temperature=2.246 | | Etotal =42.834 grad(E)=0.173 E(BOND)=61.893 E(ANGL)=55.055 | | E(DIHE)=9.741 E(IMPR)=3.761 E(VDW )=19.956 E(ELEC)=59.749 | | E(HARM)=0.000 E(CDIH)=7.797 E(NCS )=0.000 E(NOE )=8.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3753.201 E(kin)=8709.057 temperature=499.100 | | Etotal =-12462.258 grad(E)=35.924 E(BOND)=3315.710 E(ANGL)=2613.798 | | E(DIHE)=1870.756 E(IMPR)=186.420 E(VDW )=706.373 E(ELEC)=-21252.720 | | E(HARM)=0.000 E(CDIH)=23.248 E(NCS )=0.000 E(NOE )=74.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=534.305 E(kin)=76.526 temperature=4.386 | | Etotal =502.041 grad(E)=0.559 E(BOND)=86.820 E(ANGL)=93.061 | | E(DIHE)=27.732 E(IMPR)=13.339 E(VDW )=272.855 E(ELEC)=660.670 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=9.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3498.169 E(kin)=8716.466 temperature=499.525 | | Etotal =-12214.636 grad(E)=35.908 E(BOND)=3244.998 E(ANGL)=2617.577 | | E(DIHE)=1864.538 E(IMPR)=185.046 E(VDW )=682.276 E(ELEC)=-20908.739 | | E(HARM)=0.000 E(CDIH)=25.736 E(NCS )=0.000 E(NOE )=73.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3499.968 E(kin)=8722.159 temperature=499.851 | | Etotal =-12222.127 grad(E)=35.931 E(BOND)=3306.437 E(ANGL)=2613.842 | | E(DIHE)=1866.526 E(IMPR)=190.705 E(VDW )=726.219 E(ELEC)=-21024.061 | | E(HARM)=0.000 E(CDIH)=22.088 E(NCS )=0.000 E(NOE )=76.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.403 E(kin)=35.687 temperature=2.045 | | Etotal =35.328 grad(E)=0.175 E(BOND)=64.924 E(ANGL)=33.227 | | E(DIHE)=10.533 E(IMPR)=6.972 E(VDW )=26.546 E(ELEC)=59.057 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=4.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3742.191 E(kin)=8709.626 temperature=499.133 | | Etotal =-12451.817 grad(E)=35.924 E(BOND)=3315.307 E(ANGL)=2613.800 | | E(DIHE)=1870.572 E(IMPR)=186.607 E(VDW )=707.236 E(ELEC)=-21242.778 | | E(HARM)=0.000 E(CDIH)=23.198 E(NCS )=0.000 E(NOE )=74.242 | | 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 1150 steps ----------------------- | E(kin)+E(total)=525.112 E(kin)=75.261 temperature=4.313 | | Etotal =493.496 grad(E)=0.548 E(BOND)=86.005 E(ANGL)=91.279 | | E(DIHE)=27.225 E(IMPR)=13.155 E(VDW )=266.945 E(ELEC)=647.945 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=8.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3593.731 E(kin)=8774.766 temperature=502.866 | | Etotal =-12368.497 grad(E)=35.926 E(BOND)=3269.722 E(ANGL)=2576.670 | | E(DIHE)=1831.265 E(IMPR)=196.159 E(VDW )=536.583 E(ELEC)=-20885.707 | | E(HARM)=0.000 E(CDIH)=38.557 E(NCS )=0.000 E(NOE )=68.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3519.942 E(kin)=8739.209 temperature=500.828 | | Etotal =-12259.151 grad(E)=35.881 E(BOND)=3279.988 E(ANGL)=2625.168 | | E(DIHE)=1844.164 E(IMPR)=189.571 E(VDW )=601.827 E(ELEC)=-20901.796 | | E(HARM)=0.000 E(CDIH)=22.878 E(NCS )=0.000 E(NOE )=79.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.581 E(kin)=49.864 temperature=2.858 | | Etotal =63.440 grad(E)=0.178 E(BOND)=70.521 E(ANGL)=46.816 | | E(DIHE)=7.635 E(IMPR)=8.868 E(VDW )=38.094 E(ELEC)=59.934 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=5.827 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3732.931 E(kin)=8710.859 temperature=499.203 | | Etotal =-12443.790 grad(E)=35.923 E(BOND)=3313.835 E(ANGL)=2614.273 | | E(DIHE)=1869.472 E(IMPR)=186.730 E(VDW )=702.844 E(ELEC)=-21228.570 | | E(HARM)=0.000 E(CDIH)=23.184 E(NCS )=0.000 E(NOE )=74.442 | | 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 1200 steps ----------------------- | E(kin)+E(total)=516.022 E(kin)=74.610 temperature=4.276 | | Etotal =484.810 grad(E)=0.538 E(BOND)=85.707 E(ANGL)=89.895 | | E(DIHE)=27.213 E(IMPR)=13.019 E(VDW )=262.287 E(ELEC)=638.069 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=8.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3524.267 E(kin)=8704.047 temperature=498.813 | | Etotal =-12228.314 grad(E)=35.854 E(BOND)=3280.511 E(ANGL)=2626.854 | | E(DIHE)=1855.623 E(IMPR)=191.450 E(VDW )=602.216 E(ELEC)=-20894.126 | | E(HARM)=0.000 E(CDIH)=27.016 E(NCS )=0.000 E(NOE )=82.142 | | 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)=-3555.321 E(kin)=8713.430 temperature=499.351 | | Etotal =-12268.751 grad(E)=35.848 E(BOND)=3284.622 E(ANGL)=2623.834 | | E(DIHE)=1844.585 E(IMPR)=187.220 E(VDW )=560.818 E(ELEC)=-20871.666 | | E(HARM)=0.000 E(CDIH)=26.436 E(NCS )=0.000 E(NOE )=75.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.299 E(kin)=40.869 temperature=2.342 | | Etotal =57.248 grad(E)=0.207 E(BOND)=72.284 E(ANGL)=42.065 | | E(DIHE)=6.910 E(IMPR)=5.305 E(VDW )=29.057 E(ELEC)=56.132 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=6.321 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3725.827 E(kin)=8710.962 temperature=499.209 | | Etotal =-12436.788 grad(E)=35.920 E(BOND)=3312.666 E(ANGL)=2614.656 | | E(DIHE)=1868.476 E(IMPR)=186.750 E(VDW )=697.163 E(ELEC)=-21214.294 | | E(HARM)=0.000 E(CDIH)=23.314 E(NCS )=0.000 E(NOE )=74.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=506.870 E(kin)=73.560 temperature=4.216 | | Etotal =476.390 grad(E)=0.529 E(BOND)=85.402 E(ANGL)=88.500 | | E(DIHE)=27.141 E(IMPR)=12.800 E(VDW )=258.556 E(ELEC)=629.178 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=8.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3488.745 E(kin)=8642.986 temperature=495.314 | | Etotal =-12131.731 grad(E)=36.052 E(BOND)=3303.535 E(ANGL)=2671.642 | | E(DIHE)=1853.325 E(IMPR)=190.418 E(VDW )=662.799 E(ELEC)=-20901.623 | | E(HARM)=0.000 E(CDIH)=23.094 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3491.972 E(kin)=8719.535 temperature=499.700 | | Etotal =-12211.507 grad(E)=35.893 E(BOND)=3288.078 E(ANGL)=2656.095 | | E(DIHE)=1843.587 E(IMPR)=192.826 E(VDW )=671.757 E(ELEC)=-20956.814 | | E(HARM)=0.000 E(CDIH)=24.297 E(NCS )=0.000 E(NOE )=68.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.564 E(kin)=53.073 temperature=3.042 | | Etotal =53.652 grad(E)=0.172 E(BOND)=73.779 E(ANGL)=28.558 | | E(DIHE)=7.131 E(IMPR)=10.211 E(VDW )=20.569 E(ELEC)=62.066 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=6.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3716.832 E(kin)=8711.291 temperature=499.228 | | Etotal =-12428.124 grad(E)=35.919 E(BOND)=3311.721 E(ANGL)=2616.250 | | E(DIHE)=1867.519 E(IMPR)=186.983 E(VDW )=696.186 E(ELEC)=-21204.391 | | E(HARM)=0.000 E(CDIH)=23.352 E(NCS )=0.000 E(NOE )=74.257 | | 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 1300 steps ----------------------- | E(kin)+E(total)=499.082 E(kin)=72.898 temperature=4.178 | | Etotal =469.261 grad(E)=0.520 E(BOND)=85.116 E(ANGL)=87.326 | | E(DIHE)=27.077 E(IMPR)=12.764 E(VDW )=253.614 E(ELEC)=619.063 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=8.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3478.123 E(kin)=8710.511 temperature=499.183 | | Etotal =-12188.635 grad(E)=36.203 E(BOND)=3285.886 E(ANGL)=2624.803 | | E(DIHE)=1875.420 E(IMPR)=176.608 E(VDW )=589.572 E(ELEC)=-20849.039 | | E(HARM)=0.000 E(CDIH)=32.560 E(NCS )=0.000 E(NOE )=75.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3475.140 E(kin)=8726.028 temperature=500.073 | | Etotal =-12201.168 grad(E)=35.945 E(BOND)=3289.512 E(ANGL)=2625.298 | | E(DIHE)=1855.531 E(IMPR)=183.449 E(VDW )=606.857 E(ELEC)=-20860.998 | | E(HARM)=0.000 E(CDIH)=23.725 E(NCS )=0.000 E(NOE )=75.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.796 E(kin)=40.889 temperature=2.343 | | Etotal =42.517 grad(E)=0.201 E(BOND)=58.644 E(ANGL)=46.415 | | E(DIHE)=10.960 E(IMPR)=3.708 E(VDW )=24.324 E(ELEC)=62.281 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=7.911 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3707.881 E(kin)=8711.837 temperature=499.259 | | Etotal =-12419.718 grad(E)=35.920 E(BOND)=3310.898 E(ANGL)=2616.585 | | E(DIHE)=1867.075 E(IMPR)=186.853 E(VDW )=692.878 E(ELEC)=-21191.673 | | E(HARM)=0.000 E(CDIH)=23.366 E(NCS )=0.000 E(NOE )=74.301 | | 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 1350 steps ----------------------- | E(kin)+E(total)=491.889 E(kin)=72.020 temperature=4.127 | | Etotal =462.552 grad(E)=0.512 E(BOND)=84.388 E(ANGL)=86.175 | | E(DIHE)=26.751 E(IMPR)=12.563 E(VDW )=249.488 E(ELEC)=611.060 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=8.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3614.969 E(kin)=8725.884 temperature=500.064 | | Etotal =-12340.852 grad(E)=35.404 E(BOND)=3249.799 E(ANGL)=2588.101 | | E(DIHE)=1857.908 E(IMPR)=191.221 E(VDW )=534.029 E(ELEC)=-20873.701 | | E(HARM)=0.000 E(CDIH)=32.083 E(NCS )=0.000 E(NOE )=79.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3559.162 E(kin)=8740.679 temperature=500.912 | | Etotal =-12299.841 grad(E)=35.834 E(BOND)=3276.096 E(ANGL)=2599.880 | | E(DIHE)=1857.099 E(IMPR)=185.901 E(VDW )=586.167 E(ELEC)=-20897.669 | | E(HARM)=0.000 E(CDIH)=20.363 E(NCS )=0.000 E(NOE )=72.322 | | 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)=43.602 E(kin)=48.788 temperature=2.796 | | Etotal =60.808 grad(E)=0.285 E(BOND)=52.244 E(ANGL)=40.140 | | E(DIHE)=6.525 E(IMPR)=4.965 E(VDW )=39.722 E(ELEC)=48.250 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3702.569 E(kin)=8712.867 temperature=499.318 | | Etotal =-12415.436 grad(E)=35.916 E(BOND)=3309.655 E(ANGL)=2615.988 | | E(DIHE)=1866.719 E(IMPR)=186.819 E(VDW )=689.067 E(ELEC)=-21181.173 | | E(HARM)=0.000 E(CDIH)=23.259 E(NCS )=0.000 E(NOE )=74.231 | | 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 1400 steps ----------------------- | E(kin)+E(total)=483.883 E(kin)=71.521 temperature=4.099 | | Etotal =454.907 grad(E)=0.505 E(BOND)=83.703 E(ANGL)=85.018 | | E(DIHE)=26.363 E(IMPR)=12.374 E(VDW )=245.906 E(ELEC)=602.593 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=8.626 | | 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 748335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3506.656 E(kin)=8682.984 temperature=497.606 | | Etotal =-12189.640 grad(E)=35.708 E(BOND)=3311.489 E(ANGL)=2646.364 | | E(DIHE)=1861.210 E(IMPR)=181.623 E(VDW )=457.596 E(ELEC)=-20768.570 | | E(HARM)=0.000 E(CDIH)=21.816 E(NCS )=0.000 E(NOE )=98.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3528.903 E(kin)=8709.637 temperature=499.133 | | Etotal =-12238.540 grad(E)=35.975 E(BOND)=3302.524 E(ANGL)=2589.412 | | E(DIHE)=1862.232 E(IMPR)=183.853 E(VDW )=567.921 E(ELEC)=-20839.892 | | E(HARM)=0.000 E(CDIH)=23.621 E(NCS )=0.000 E(NOE )=71.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.946 E(kin)=65.857 temperature=3.774 | | Etotal =63.010 grad(E)=0.315 E(BOND)=73.817 E(ANGL)=50.927 | | E(DIHE)=6.354 E(IMPR)=6.051 E(VDW )=40.402 E(ELEC)=62.266 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=11.570 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3696.581 E(kin)=8712.756 temperature=499.312 | | Etotal =-12409.337 grad(E)=35.918 E(BOND)=3309.409 E(ANGL)=2615.072 | | E(DIHE)=1866.564 E(IMPR)=186.716 E(VDW )=684.889 E(ELEC)=-21169.404 | | E(HARM)=0.000 E(CDIH)=23.271 E(NCS )=0.000 E(NOE )=74.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=476.543 E(kin)=71.336 temperature=4.088 | | Etotal =448.311 grad(E)=0.500 E(BOND)=83.392 E(ANGL)=84.213 | | E(DIHE)=25.944 E(IMPR)=12.222 E(VDW )=242.754 E(ELEC)=595.491 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=8.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3455.940 E(kin)=8705.232 temperature=498.881 | | Etotal =-12161.173 grad(E)=36.146 E(BOND)=3283.063 E(ANGL)=2682.776 | | E(DIHE)=1871.263 E(IMPR)=175.403 E(VDW )=558.179 E(ELEC)=-20827.093 | | E(HARM)=0.000 E(CDIH)=26.948 E(NCS )=0.000 E(NOE )=68.289 | | 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)=-3459.707 E(kin)=8722.383 temperature=499.864 | | Etotal =-12182.090 grad(E)=35.940 E(BOND)=3290.872 E(ANGL)=2592.806 | | E(DIHE)=1873.394 E(IMPR)=179.359 E(VDW )=544.271 E(ELEC)=-20759.137 | | E(HARM)=0.000 E(CDIH)=21.920 E(NCS )=0.000 E(NOE )=74.425 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.306 E(kin)=65.295 temperature=3.742 | | Etotal =65.920 grad(E)=0.352 E(BOND)=70.707 E(ANGL)=55.913 | | E(DIHE)=8.794 E(IMPR)=6.648 E(VDW )=53.942 E(ELEC)=64.103 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=9.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3688.685 E(kin)=8713.077 temperature=499.330 | | Etotal =-12401.762 grad(E)=35.919 E(BOND)=3308.791 E(ANGL)=2614.330 | | E(DIHE)=1866.792 E(IMPR)=186.471 E(VDW )=680.202 E(ELEC)=-21155.729 | | E(HARM)=0.000 E(CDIH)=23.226 E(NCS )=0.000 E(NOE )=74.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=470.472 E(kin)=71.164 temperature=4.078 | | Etotal =442.823 grad(E)=0.496 E(BOND)=83.067 E(ANGL)=83.520 | | E(DIHE)=25.588 E(IMPR)=12.150 E(VDW )=240.207 E(ELEC)=590.211 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=8.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3510.537 E(kin)=8660.787 temperature=496.334 | | Etotal =-12171.324 grad(E)=36.202 E(BOND)=3269.276 E(ANGL)=2639.346 | | E(DIHE)=1847.858 E(IMPR)=183.145 E(VDW )=658.720 E(ELEC)=-20869.882 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=82.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3528.387 E(kin)=8730.653 temperature=500.338 | | Etotal =-12259.039 grad(E)=35.875 E(BOND)=3272.274 E(ANGL)=2581.276 | | E(DIHE)=1849.258 E(IMPR)=173.834 E(VDW )=600.197 E(ELEC)=-20830.586 | | E(HARM)=0.000 E(CDIH)=19.849 E(NCS )=0.000 E(NOE )=74.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.188 E(kin)=62.756 temperature=3.596 | | Etotal =63.921 grad(E)=0.310 E(BOND)=58.552 E(ANGL)=48.564 | | E(DIHE)=4.827 E(IMPR)=7.536 E(VDW )=66.998 E(ELEC)=67.951 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=9.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3683.514 E(kin)=8713.644 temperature=499.363 | | Etotal =-12397.158 grad(E)=35.918 E(BOND)=3307.613 E(ANGL)=2613.263 | | E(DIHE)=1866.226 E(IMPR)=186.063 E(VDW )=677.621 E(ELEC)=-21145.240 | | E(HARM)=0.000 E(CDIH)=23.117 E(NCS )=0.000 E(NOE )=74.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=463.725 E(kin)=70.976 temperature=4.068 | | Etotal =436.502 grad(E)=0.491 E(BOND)=82.643 E(ANGL)=82.830 | | E(DIHE)=25.376 E(IMPR)=12.234 E(VDW )=237.029 E(ELEC)=583.576 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=8.797 | | 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 746773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3544.431 E(kin)=8709.800 temperature=499.143 | | Etotal =-12254.231 grad(E)=36.025 E(BOND)=3317.962 E(ANGL)=2599.234 | | E(DIHE)=1862.934 E(IMPR)=192.236 E(VDW )=650.632 E(ELEC)=-20972.909 | | E(HARM)=0.000 E(CDIH)=27.365 E(NCS )=0.000 E(NOE )=68.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3521.865 E(kin)=8730.643 temperature=500.337 | | Etotal =-12252.508 grad(E)=35.899 E(BOND)=3284.727 E(ANGL)=2590.066 | | E(DIHE)=1854.796 E(IMPR)=187.805 E(VDW )=658.788 E(ELEC)=-20922.356 | | E(HARM)=0.000 E(CDIH)=22.776 E(NCS )=0.000 E(NOE )=70.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.945 E(kin)=55.880 temperature=3.202 | | Etotal =60.165 grad(E)=0.331 E(BOND)=54.107 E(ANGL)=44.986 | | E(DIHE)=6.201 E(IMPR)=5.126 E(VDW )=20.035 E(ELEC)=54.176 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=11.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3678.462 E(kin)=8714.175 temperature=499.393 | | Etotal =-12392.637 grad(E)=35.917 E(BOND)=3306.898 E(ANGL)=2612.538 | | E(DIHE)=1865.869 E(IMPR)=186.118 E(VDW )=677.032 E(ELEC)=-21138.275 | | E(HARM)=0.000 E(CDIH)=23.107 E(NCS )=0.000 E(NOE )=74.076 | | 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 1600 steps ----------------------- | E(kin)+E(total)=457.307 E(kin)=70.615 temperature=4.047 | | Etotal =430.496 grad(E)=0.487 E(BOND)=81.998 E(ANGL)=82.011 | | E(DIHE)=25.080 E(IMPR)=12.079 E(VDW )=233.346 E(ELEC)=575.773 | | E(HARM)=0.000 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=8.926 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3486.308 E(kin)=8743.874 temperature=501.095 | | Etotal =-12230.182 grad(E)=35.705 E(BOND)=3255.931 E(ANGL)=2587.127 | | E(DIHE)=1834.205 E(IMPR)=186.670 E(VDW )=688.696 E(ELEC)=-20901.625 | | E(HARM)=0.000 E(CDIH)=33.633 E(NCS )=0.000 E(NOE )=85.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3565.443 E(kin)=8716.106 temperature=499.504 | | Etotal =-12281.549 grad(E)=35.901 E(BOND)=3274.146 E(ANGL)=2602.300 | | E(DIHE)=1842.248 E(IMPR)=179.546 E(VDW )=677.298 E(ELEC)=-20955.681 | | E(HARM)=0.000 E(CDIH)=24.169 E(NCS )=0.000 E(NOE )=74.426 | | 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)=35.601 E(kin)=53.607 temperature=3.072 | | Etotal =68.974 grad(E)=0.291 E(BOND)=57.509 E(ANGL)=45.240 | | E(DIHE)=8.981 E(IMPR)=3.804 E(VDW )=19.678 E(ELEC)=43.001 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=8.554 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3675.038 E(kin)=8714.233 temperature=499.397 | | Etotal =-12389.271 grad(E)=35.917 E(BOND)=3305.906 E(ANGL)=2612.228 | | E(DIHE)=1865.153 E(IMPR)=185.919 E(VDW )=677.041 E(ELEC)=-21132.742 | | E(HARM)=0.000 E(CDIH)=23.139 E(NCS )=0.000 E(NOE )=74.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=450.784 E(kin)=70.161 temperature=4.021 | | Etotal =424.520 grad(E)=0.482 E(BOND)=81.558 E(ANGL)=81.161 | | E(DIHE)=25.075 E(IMPR)=11.967 E(VDW )=229.809 E(ELEC)=567.895 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=8.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3576.178 E(kin)=8722.273 temperature=499.857 | | Etotal =-12298.451 grad(E)=35.827 E(BOND)=3246.170 E(ANGL)=2583.843 | | E(DIHE)=1820.176 E(IMPR)=179.167 E(VDW )=501.314 E(ELEC)=-20716.952 | | E(HARM)=0.000 E(CDIH)=28.699 E(NCS )=0.000 E(NOE )=59.132 | | 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)=-3515.297 E(kin)=8736.365 temperature=500.665 | | Etotal =-12251.661 grad(E)=35.919 E(BOND)=3282.485 E(ANGL)=2575.050 | | E(DIHE)=1827.189 E(IMPR)=188.279 E(VDW )=593.386 E(ELEC)=-20804.794 | | E(HARM)=0.000 E(CDIH)=24.056 E(NCS )=0.000 E(NOE )=62.689 | | 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)=31.466 E(kin)=39.440 temperature=2.260 | | Etotal =51.200 grad(E)=0.227 E(BOND)=51.836 E(ANGL)=41.990 | | E(DIHE)=9.114 E(IMPR)=7.317 E(VDW )=61.453 E(ELEC)=56.432 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=9.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3670.339 E(kin)=8714.884 temperature=499.434 | | Etotal =-12385.224 grad(E)=35.917 E(BOND)=3305.217 E(ANGL)=2611.135 | | E(DIHE)=1864.036 E(IMPR)=185.988 E(VDW )=674.580 E(ELEC)=-21123.096 | | E(HARM)=0.000 E(CDIH)=23.166 E(NCS )=0.000 E(NOE )=73.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=444.958 E(kin)=69.553 temperature=3.986 | | Etotal =418.969 grad(E)=0.477 E(BOND)=80.937 E(ANGL)=80.528 | | E(DIHE)=25.571 E(IMPR)=11.863 E(VDW )=227.090 E(ELEC)=562.301 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=9.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3506.874 E(kin)=8656.989 temperature=496.116 | | Etotal =-12163.863 grad(E)=36.308 E(BOND)=3259.784 E(ANGL)=2677.654 | | E(DIHE)=1825.054 E(IMPR)=184.976 E(VDW )=636.691 E(ELEC)=-20839.172 | | E(HARM)=0.000 E(CDIH)=25.599 E(NCS )=0.000 E(NOE )=65.551 | | 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)=-3539.301 E(kin)=8716.526 temperature=499.528 | | Etotal =-12255.828 grad(E)=35.871 E(BOND)=3272.871 E(ANGL)=2566.256 | | E(DIHE)=1833.128 E(IMPR)=180.357 E(VDW )=570.389 E(ELEC)=-20776.651 | | E(HARM)=0.000 E(CDIH)=24.206 E(NCS )=0.000 E(NOE )=73.617 | | 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)=29.807 E(kin)=44.034 temperature=2.524 | | Etotal =52.681 grad(E)=0.269 E(BOND)=61.507 E(ANGL)=46.671 | | E(DIHE)=11.387 E(IMPR)=10.945 E(VDW )=32.432 E(ELEC)=61.412 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=12.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3666.595 E(kin)=8714.931 temperature=499.437 | | Etotal =-12381.527 grad(E)=35.915 E(BOND)=3304.293 E(ANGL)=2609.852 | | E(DIHE)=1863.153 E(IMPR)=185.827 E(VDW )=671.603 E(ELEC)=-21113.198 | | E(HARM)=0.000 E(CDIH)=23.195 E(NCS )=0.000 E(NOE )=73.747 | | 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 1750 steps ----------------------- | E(kin)+E(total)=439.127 E(kin)=68.955 temperature=3.952 | | Etotal =413.598 grad(E)=0.472 E(BOND)=80.627 E(ANGL)=80.110 | | E(DIHE)=25.795 E(IMPR)=11.874 E(VDW )=224.561 E(ELEC)=557.304 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=9.279 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3561.929 E(kin)=8717.742 temperature=499.598 | | Etotal =-12279.671 grad(E)=35.937 E(BOND)=3179.853 E(ANGL)=2655.837 | | E(DIHE)=1836.933 E(IMPR)=175.427 E(VDW )=551.429 E(ELEC)=-20781.661 | | E(HARM)=0.000 E(CDIH)=25.026 E(NCS )=0.000 E(NOE )=77.487 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3554.719 E(kin)=8732.821 temperature=500.462 | | Etotal =-12287.540 grad(E)=35.884 E(BOND)=3273.632 E(ANGL)=2571.099 | | E(DIHE)=1843.061 E(IMPR)=177.695 E(VDW )=564.129 E(ELEC)=-20816.708 | | E(HARM)=0.000 E(CDIH)=27.769 E(NCS )=0.000 E(NOE )=71.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.878 E(kin)=55.844 temperature=3.200 | | Etotal =62.028 grad(E)=0.334 E(BOND)=70.324 E(ANGL)=50.008 | | E(DIHE)=10.029 E(IMPR)=5.909 E(VDW )=32.855 E(ELEC)=50.592 | | E(HARM)=0.000 E(CDIH)=6.444 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 1800 steps ----------------------------- | E(kin)+E(total)=-3663.488 E(kin)=8715.428 temperature=499.465 | | Etotal =-12378.916 grad(E)=35.915 E(BOND)=3303.441 E(ANGL)=2608.776 | | E(DIHE)=1862.595 E(IMPR)=185.601 E(VDW )=668.618 E(ELEC)=-21104.962 | | E(HARM)=0.000 E(CDIH)=23.322 E(NCS )=0.000 E(NOE )=73.693 | | 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 1800 steps ----------------------- | E(kin)+E(total)=433.412 E(kin)=68.688 temperature=3.936 | | Etotal =408.237 grad(E)=0.469 E(BOND)=80.516 E(ANGL)=79.683 | | E(DIHE)=25.702 E(IMPR)=11.825 E(VDW )=222.191 E(ELEC)=551.730 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=9.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3470.631 E(kin)=8686.084 temperature=497.783 | | Etotal =-12156.715 grad(E)=36.244 E(BOND)=3250.178 E(ANGL)=2614.774 | | E(DIHE)=1812.610 E(IMPR)=175.416 E(VDW )=518.943 E(ELEC)=-20610.660 | | E(HARM)=0.000 E(CDIH)=18.064 E(NCS )=0.000 E(NOE )=63.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3586.271 E(kin)=8713.125 temperature=499.333 | | Etotal =-12299.396 grad(E)=35.883 E(BOND)=3260.484 E(ANGL)=2568.117 | | E(DIHE)=1832.937 E(IMPR)=181.366 E(VDW )=511.981 E(ELEC)=-20745.309 | | E(HARM)=0.000 E(CDIH)=22.179 E(NCS )=0.000 E(NOE )=68.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.738 E(kin)=78.953 temperature=4.525 | | Etotal =101.913 grad(E)=0.235 E(BOND)=59.500 E(ANGL)=48.402 | | E(DIHE)=13.394 E(IMPR)=4.743 E(VDW )=46.133 E(ELEC)=60.732 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=6.972 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3661.401 E(kin)=8715.366 temperature=499.462 | | Etotal =-12376.767 grad(E)=35.914 E(BOND)=3302.280 E(ANGL)=2607.677 | | E(DIHE)=1861.794 E(IMPR)=185.487 E(VDW )=664.384 E(ELEC)=-21095.242 | | E(HARM)=0.000 E(CDIH)=23.292 E(NCS )=0.000 E(NOE )=73.562 | | 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 1850 steps ----------------------- | E(kin)+E(total)=427.831 E(kin)=68.986 temperature=3.953 | | Etotal =403.237 grad(E)=0.464 E(BOND)=80.324 E(ANGL)=79.275 | | E(DIHE)=25.899 E(IMPR)=11.711 E(VDW )=220.765 E(ELEC)=547.430 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=9.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3584.680 E(kin)=8738.789 temperature=500.804 | | Etotal =-12323.469 grad(E)=35.492 E(BOND)=3165.005 E(ANGL)=2593.110 | | E(DIHE)=1828.033 E(IMPR)=174.233 E(VDW )=496.003 E(ELEC)=-20667.312 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=69.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3553.438 E(kin)=8738.307 temperature=500.776 | | Etotal =-12291.744 grad(E)=35.884 E(BOND)=3264.667 E(ANGL)=2560.235 | | E(DIHE)=1812.416 E(IMPR)=180.940 E(VDW )=508.637 E(ELEC)=-20712.347 | | E(HARM)=0.000 E(CDIH)=22.130 E(NCS )=0.000 E(NOE )=71.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.054 E(kin)=49.765 temperature=2.852 | | Etotal =71.838 grad(E)=0.346 E(BOND)=44.925 E(ANGL)=43.103 | | E(DIHE)=8.688 E(IMPR)=6.666 E(VDW )=30.278 E(ELEC)=58.837 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=8.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3658.560 E(kin)=8715.970 temperature=499.496 | | Etotal =-12374.529 grad(E)=35.913 E(BOND)=3301.290 E(ANGL)=2606.429 | | E(DIHE)=1860.494 E(IMPR)=185.367 E(VDW )=660.286 E(ELEC)=-21085.166 | | E(HARM)=0.000 E(CDIH)=23.261 E(NCS )=0.000 E(NOE )=73.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=422.626 E(kin)=68.648 temperature=3.934 | | Etotal =398.299 grad(E)=0.461 E(BOND)=79.821 E(ANGL)=78.903 | | E(DIHE)=26.787 E(IMPR)=11.629 E(VDW )=219.318 E(ELEC)=543.729 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=9.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3562.734 E(kin)=8734.178 temperature=500.540 | | Etotal =-12296.913 grad(E)=35.521 E(BOND)=3253.744 E(ANGL)=2544.153 | | E(DIHE)=1840.863 E(IMPR)=165.071 E(VDW )=637.299 E(ELEC)=-20826.183 | | E(HARM)=0.000 E(CDIH)=18.521 E(NCS )=0.000 E(NOE )=69.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3553.763 E(kin)=8722.276 temperature=499.858 | | Etotal =-12276.039 grad(E)=35.856 E(BOND)=3266.949 E(ANGL)=2570.895 | | E(DIHE)=1824.608 E(IMPR)=173.584 E(VDW )=584.023 E(ELEC)=-20786.617 | | E(HARM)=0.000 E(CDIH)=22.315 E(NCS )=0.000 E(NOE )=68.204 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.147 E(kin)=52.458 temperature=3.006 | | Etotal =52.636 grad(E)=0.318 E(BOND)=55.415 E(ANGL)=54.025 | | E(DIHE)=13.935 E(IMPR)=5.601 E(VDW )=33.916 E(ELEC)=51.562 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=3.478 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3655.873 E(kin)=8716.131 temperature=499.505 | | Etotal =-12372.004 grad(E)=35.911 E(BOND)=3300.410 E(ANGL)=2605.517 | | E(DIHE)=1859.574 E(IMPR)=185.065 E(VDW )=658.330 E(ELEC)=-21077.511 | | E(HARM)=0.000 E(CDIH)=23.237 E(NCS )=0.000 E(NOE )=73.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=417.507 E(kin)=68.288 temperature=3.913 | | Etotal =393.558 grad(E)=0.458 E(BOND)=79.475 E(ANGL)=78.565 | | E(DIHE)=27.135 E(IMPR)=11.663 E(VDW )=216.891 E(ELEC)=538.846 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=9.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3504.224 E(kin)=8697.942 temperature=498.463 | | Etotal =-12202.166 grad(E)=35.754 E(BOND)=3227.888 E(ANGL)=2568.634 | | E(DIHE)=1859.691 E(IMPR)=189.887 E(VDW )=618.790 E(ELEC)=-20758.274 | | E(HARM)=0.000 E(CDIH)=22.416 E(NCS )=0.000 E(NOE )=68.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3539.987 E(kin)=8716.812 temperature=499.544 | | Etotal =-12256.799 grad(E)=35.795 E(BOND)=3257.079 E(ANGL)=2593.250 | | E(DIHE)=1842.959 E(IMPR)=183.663 E(VDW )=674.267 E(ELEC)=-20899.006 | | E(HARM)=0.000 E(CDIH)=23.438 E(NCS )=0.000 E(NOE )=67.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.187 E(kin)=66.051 temperature=3.785 | | Etotal =78.519 grad(E)=0.401 E(BOND)=62.381 E(ANGL)=49.174 | | E(DIHE)=7.256 E(IMPR)=13.606 E(VDW )=55.720 E(ELEC)=85.702 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=3.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3652.975 E(kin)=8716.148 temperature=499.506 | | Etotal =-12369.124 grad(E)=35.909 E(BOND)=3299.326 E(ANGL)=2605.211 | | E(DIHE)=1859.159 E(IMPR)=185.030 E(VDW )=658.729 E(ELEC)=-21073.048 | | E(HARM)=0.000 E(CDIH)=23.242 E(NCS )=0.000 E(NOE )=73.228 | | 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 2000 steps ----------------------- | E(kin)+E(total)=412.703 E(kin)=68.233 temperature=3.910 | | Etotal =389.221 grad(E)=0.457 E(BOND)=79.382 E(ANGL)=77.989 | | E(DIHE)=26.943 E(IMPR)=11.718 E(VDW )=214.358 E(ELEC)=532.970 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=9.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.00724 -0.02807 0.02339 ang. mom. [amu A/ps] : 16162.04592-450437.77020 -76932.98660 kin. ener. [Kcal/mol] : 0.48531 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/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 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 742914 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)=-476.556 E(kin)=8845.249 temperature=506.905 | | Etotal =-9321.805 grad(E)=46.038 E(BOND)=4730.358 E(ANGL)=2630.776 | | E(DIHE)=3099.485 E(IMPR)=265.842 E(VDW )=618.790 E(ELEC)=-20758.274 | | E(HARM)=0.000 E(CDIH)=22.416 E(NCS )=0.000 E(NOE )=68.802 | | 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 743089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2165.201 E(kin)=8697.070 temperature=498.413 | | Etotal =-10862.271 grad(E)=40.329 E(BOND)=3434.570 E(ANGL)=2479.007 | | E(DIHE)=2937.546 E(IMPR)=232.671 E(VDW )=514.515 E(ELEC)=-20558.699 | | E(HARM)=0.000 E(CDIH)=27.313 E(NCS )=0.000 E(NOE )=70.805 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1798.222 E(kin)=8919.388 temperature=511.154 | | Etotal =-10717.610 grad(E)=40.175 E(BOND)=3484.273 E(ANGL)=2569.417 | | E(DIHE)=2968.179 E(IMPR)=248.967 E(VDW )=617.103 E(ELEC)=-20703.455 | | E(HARM)=0.000 E(CDIH)=24.631 E(NCS )=0.000 E(NOE )=73.274 | | 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)=381.810 E(kin)=299.568 temperature=17.168 | | Etotal =233.447 grad(E)=1.295 E(BOND)=177.593 E(ANGL)=76.515 | | E(DIHE)=41.605 E(IMPR)=14.432 E(VDW )=38.771 E(ELEC)=67.847 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=7.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2159.139 E(kin)=8767.890 temperature=502.472 | | Etotal =-10927.029 grad(E)=39.243 E(BOND)=3339.006 E(ANGL)=2540.486 | | E(DIHE)=2905.896 E(IMPR)=226.040 E(VDW )=518.601 E(ELEC)=-20571.626 | | E(HARM)=0.000 E(CDIH)=21.352 E(NCS )=0.000 E(NOE )=93.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.426 E(kin)=8722.586 temperature=499.875 | | Etotal =-10898.012 grad(E)=39.654 E(BOND)=3386.765 E(ANGL)=2521.113 | | E(DIHE)=2909.706 E(IMPR)=234.787 E(VDW )=496.112 E(ELEC)=-20556.317 | | E(HARM)=0.000 E(CDIH)=25.134 E(NCS )=0.000 E(NOE )=84.688 | | 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)=24.009 E(kin)=70.062 temperature=4.015 | | Etotal =72.559 grad(E)=0.356 E(BOND)=68.176 E(ANGL)=60.154 | | E(DIHE)=17.814 E(IMPR)=7.125 E(VDW )=15.840 E(ELEC)=60.065 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=6.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1986.824 E(kin)=8820.987 temperature=505.514 | | Etotal =-10807.811 grad(E)=39.915 E(BOND)=3435.519 E(ANGL)=2545.265 | | E(DIHE)=2938.942 E(IMPR)=241.877 E(VDW )=556.607 E(ELEC)=-20629.886 | | E(HARM)=0.000 E(CDIH)=24.883 E(NCS )=0.000 E(NOE )=78.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=329.770 E(kin)=238.763 temperature=13.683 | | Etotal =194.980 grad(E)=0.985 E(BOND)=143.076 E(ANGL)=72.937 | | E(DIHE)=43.347 E(IMPR)=13.409 E(VDW )=67.355 E(ELEC)=97.559 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=9.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2191.325 E(kin)=8704.393 temperature=498.833 | | Etotal =-10895.718 grad(E)=39.123 E(BOND)=3284.633 E(ANGL)=2541.506 | | E(DIHE)=2915.990 E(IMPR)=227.979 E(VDW )=516.961 E(ELEC)=-20469.442 | | E(HARM)=0.000 E(CDIH)=19.505 E(NCS )=0.000 E(NOE )=67.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.978 E(kin)=8728.232 temperature=500.199 | | Etotal =-10942.210 grad(E)=39.459 E(BOND)=3356.457 E(ANGL)=2487.230 | | E(DIHE)=2908.061 E(IMPR)=224.128 E(VDW )=500.096 E(ELEC)=-20531.544 | | E(HARM)=0.000 E(CDIH)=28.100 E(NCS )=0.000 E(NOE )=85.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.851 E(kin)=79.255 temperature=4.542 | | Etotal =81.654 grad(E)=0.424 E(BOND)=71.299 E(ANGL)=53.797 | | E(DIHE)=11.084 E(IMPR)=11.871 E(VDW )=31.821 E(ELEC)=52.168 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=9.975 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2062.542 E(kin)=8790.069 temperature=503.743 | | Etotal =-10852.611 grad(E)=39.763 E(BOND)=3409.165 E(ANGL)=2525.920 | | E(DIHE)=2928.649 E(IMPR)=235.961 E(VDW )=537.770 E(ELEC)=-20597.105 | | E(HARM)=0.000 E(CDIH)=25.955 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=290.351 E(kin)=204.965 temperature=11.746 | | Etotal =177.711 grad(E)=0.868 E(BOND)=129.347 E(ANGL)=72.524 | | E(DIHE)=38.801 E(IMPR)=15.390 E(VDW )=63.810 E(ELEC)=96.962 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=9.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2168.925 E(kin)=8731.557 temperature=500.389 | | Etotal =-10900.482 grad(E)=39.548 E(BOND)=3429.265 E(ANGL)=2491.631 | | E(DIHE)=2905.317 E(IMPR)=223.691 E(VDW )=631.677 E(ELEC)=-20688.037 | | E(HARM)=0.000 E(CDIH)=28.303 E(NCS )=0.000 E(NOE )=77.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.018 E(kin)=8724.810 temperature=500.003 | | Etotal =-10889.828 grad(E)=39.386 E(BOND)=3347.837 E(ANGL)=2523.914 | | E(DIHE)=2917.281 E(IMPR)=224.038 E(VDW )=578.085 E(ELEC)=-20582.693 | | E(HARM)=0.000 E(CDIH)=25.052 E(NCS )=0.000 E(NOE )=76.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.779 E(kin)=57.594 temperature=3.301 | | Etotal =59.848 grad(E)=0.316 E(BOND)=58.826 E(ANGL)=52.247 | | E(DIHE)=9.062 E(IMPR)=7.403 E(VDW )=41.439 E(ELEC)=52.788 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=4.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2088.161 E(kin)=8773.754 temperature=502.808 | | Etotal =-10861.915 grad(E)=39.669 E(BOND)=3393.833 E(ANGL)=2525.418 | | E(DIHE)=2925.807 E(IMPR)=232.980 E(VDW )=547.849 E(ELEC)=-20593.502 | | E(HARM)=0.000 E(CDIH)=25.729 E(NCS )=0.000 E(NOE )=79.970 | | 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 200 steps ----------------------- | E(kin)+E(total)=255.568 E(kin)=182.033 temperature=10.432 | | Etotal =157.611 grad(E)=0.785 E(BOND)=118.821 E(ANGL)=68.029 | | E(DIHE)=34.262 E(IMPR)=14.764 E(VDW )=61.545 E(ELEC)=88.243 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=8.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.05719 0.03782 -0.00457 ang. mom. [amu A/ps] : 34521.69618-546606.10606 89830.20644 kin. ener. [Kcal/mol] : 1.65169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2704.759 E(kin)=8120.029 temperature=465.344 | | Etotal =-10824.788 grad(E)=38.816 E(BOND)=3352.908 E(ANGL)=2554.205 | | E(DIHE)=2905.317 E(IMPR)=313.168 E(VDW )=631.677 E(ELEC)=-20688.037 | | E(HARM)=0.000 E(CDIH)=28.303 E(NCS )=0.000 E(NOE )=77.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3086.995 E(kin)=8195.314 temperature=469.658 | | Etotal =-11282.309 grad(E)=36.948 E(BOND)=3052.434 E(ANGL)=2397.017 | | E(DIHE)=2899.276 E(IMPR)=253.724 E(VDW )=575.263 E(ELEC)=-20555.002 | | E(HARM)=0.000 E(CDIH)=28.085 E(NCS )=0.000 E(NOE )=66.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3041.810 E(kin)=8332.820 temperature=477.539 | | Etotal =-11374.630 grad(E)=36.560 E(BOND)=2997.769 E(ANGL)=2345.311 | | E(DIHE)=2908.458 E(IMPR)=263.325 E(VDW )=539.738 E(ELEC)=-20527.892 | | E(HARM)=0.000 E(CDIH)=23.676 E(NCS )=0.000 E(NOE )=74.985 | | 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)=107.681 E(kin)=95.459 temperature=5.471 | | Etotal =79.974 grad(E)=0.488 E(BOND)=64.129 E(ANGL)=63.696 | | E(DIHE)=9.599 E(IMPR)=14.225 E(VDW )=62.151 E(ELEC)=65.019 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=8.188 | | 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 741973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3147.338 E(kin)=8321.779 temperature=476.906 | | Etotal =-11469.117 grad(E)=36.418 E(BOND)=2960.639 E(ANGL)=2396.387 | | E(DIHE)=2891.825 E(IMPR)=242.506 E(VDW )=534.030 E(ELEC)=-20590.891 | | E(HARM)=0.000 E(CDIH)=21.423 E(NCS )=0.000 E(NOE )=74.962 | | 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)=-3107.827 E(kin)=8299.032 temperature=475.602 | | Etotal =-11406.859 grad(E)=36.423 E(BOND)=2978.226 E(ANGL)=2340.010 | | E(DIHE)=2900.051 E(IMPR)=251.491 E(VDW )=570.652 E(ELEC)=-20558.354 | | E(HARM)=0.000 E(CDIH)=27.124 E(NCS )=0.000 E(NOE )=83.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.680 E(kin)=57.049 temperature=3.269 | | Etotal =69.494 grad(E)=0.393 E(BOND)=51.796 E(ANGL)=36.190 | | E(DIHE)=12.543 E(IMPR)=4.908 E(VDW )=19.667 E(ELEC)=35.593 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=7.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3074.819 E(kin)=8315.926 temperature=476.570 | | Etotal =-11390.745 grad(E)=36.491 E(BOND)=2987.997 E(ANGL)=2342.661 | | E(DIHE)=2904.254 E(IMPR)=257.408 E(VDW )=555.195 E(ELEC)=-20543.123 | | E(HARM)=0.000 E(CDIH)=25.400 E(NCS )=0.000 E(NOE )=79.463 | | 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 100 steps ----------------------- | E(kin)+E(total)=86.739 E(kin)=80.429 temperature=4.609 | | Etotal =76.631 grad(E)=0.449 E(BOND)=59.103 E(ANGL)=51.870 | | E(DIHE)=11.934 E(IMPR)=12.175 E(VDW )=48.618 E(ELEC)=54.582 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=9.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2986.241 E(kin)=8343.507 temperature=478.151 | | Etotal =-11329.748 grad(E)=36.353 E(BOND)=2968.244 E(ANGL)=2337.479 | | E(DIHE)=2914.196 E(IMPR)=261.003 E(VDW )=490.499 E(ELEC)=-20400.352 | | E(HARM)=0.000 E(CDIH)=23.682 E(NCS )=0.000 E(NOE )=75.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3086.857 E(kin)=8268.945 temperature=473.878 | | Etotal =-11355.802 grad(E)=36.390 E(BOND)=2969.877 E(ANGL)=2363.843 | | E(DIHE)=2892.467 E(IMPR)=252.079 E(VDW )=482.370 E(ELEC)=-20421.254 | | E(HARM)=0.000 E(CDIH)=22.340 E(NCS )=0.000 E(NOE )=82.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.887 E(kin)=48.517 temperature=2.780 | | Etotal =89.387 grad(E)=0.232 E(BOND)=33.384 E(ANGL)=36.444 | | E(DIHE)=10.914 E(IMPR)=4.060 E(VDW )=40.820 E(ELEC)=94.686 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=5.084 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3078.831 E(kin)=8300.266 temperature=475.673 | | Etotal =-11379.097 grad(E)=36.457 E(BOND)=2981.957 E(ANGL)=2349.721 | | E(DIHE)=2900.325 E(IMPR)=255.632 E(VDW )=530.920 E(ELEC)=-20502.500 | | E(HARM)=0.000 E(CDIH)=24.380 E(NCS )=0.000 E(NOE )=80.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=83.472 E(kin)=74.751 temperature=4.284 | | Etotal =82.762 grad(E)=0.393 E(BOND)=52.662 E(ANGL)=48.333 | | E(DIHE)=12.865 E(IMPR)=10.518 E(VDW )=57.531 E(ELEC)=90.967 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=8.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2963.229 E(kin)=8276.683 temperature=474.321 | | Etotal =-11239.911 grad(E)=36.823 E(BOND)=3041.559 E(ANGL)=2330.004 | | E(DIHE)=2935.053 E(IMPR)=234.776 E(VDW )=507.753 E(ELEC)=-20399.536 | | E(HARM)=0.000 E(CDIH)=26.825 E(NCS )=0.000 E(NOE )=83.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2984.614 E(kin)=8285.885 temperature=474.849 | | Etotal =-11270.500 grad(E)=36.397 E(BOND)=2967.149 E(ANGL)=2377.523 | | E(DIHE)=2905.880 E(IMPR)=248.322 E(VDW )=512.501 E(ELEC)=-20382.911 | | E(HARM)=0.000 E(CDIH)=24.966 E(NCS )=0.000 E(NOE )=76.070 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.090 E(kin)=49.488 temperature=2.836 | | Etotal =50.912 grad(E)=0.224 E(BOND)=40.673 E(ANGL)=50.604 | | E(DIHE)=20.540 E(IMPR)=16.047 E(VDW )=14.231 E(ELEC)=23.168 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=9.382 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3055.277 E(kin)=8296.671 temperature=475.467 | | Etotal =-11351.948 grad(E)=36.442 E(BOND)=2978.255 E(ANGL)=2356.672 | | E(DIHE)=2901.714 E(IMPR)=253.804 E(VDW )=526.315 E(ELEC)=-20472.603 | | E(HARM)=0.000 E(CDIH)=24.527 E(NCS )=0.000 E(NOE )=79.368 | | 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)=83.806 E(kin)=69.583 temperature=3.988 | | Etotal =89.423 grad(E)=0.359 E(BOND)=50.345 E(ANGL)=50.370 | | E(DIHE)=15.343 E(IMPR)=12.545 E(VDW )=50.957 E(ELEC)=94.984 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=8.661 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.00173 -0.02528 -0.01749 ang. mom. [amu A/ps] : 129911.64707 104746.82806-345189.72793 kin. ener. [Kcal/mol] : 0.33147 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3167.133 E(kin)=7980.092 temperature=457.324 | | Etotal =-11147.225 grad(E)=36.294 E(BOND)=2979.820 E(ANGL)=2390.519 | | E(DIHE)=2935.053 E(IMPR)=328.687 E(VDW )=507.753 E(ELEC)=-20399.536 | | E(HARM)=0.000 E(CDIH)=26.825 E(NCS )=0.000 E(NOE )=83.653 | | 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 744444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3775.237 E(kin)=7828.874 temperature=448.658 | | Etotal =-11604.111 grad(E)=34.541 E(BOND)=2757.588 E(ANGL)=2217.739 | | E(DIHE)=2873.496 E(IMPR)=270.341 E(VDW )=496.143 E(ELEC)=-20296.962 | | E(HARM)=0.000 E(CDIH)=11.946 E(NCS )=0.000 E(NOE )=65.599 | | 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)=-3670.914 E(kin)=7921.148 temperature=453.946 | | Etotal =-11592.062 grad(E)=34.594 E(BOND)=2750.125 E(ANGL)=2233.014 | | E(DIHE)=2900.923 E(IMPR)=289.567 E(VDW )=524.599 E(ELEC)=-20384.455 | | E(HARM)=0.000 E(CDIH)=21.500 E(NCS )=0.000 E(NOE )=72.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.980 E(kin)=103.357 temperature=5.923 | | Etotal =97.755 grad(E)=0.371 E(BOND)=43.154 E(ANGL)=54.305 | | E(DIHE)=12.907 E(IMPR)=19.015 E(VDW )=21.711 E(ELEC)=38.734 | | E(HARM)=0.000 E(CDIH)=5.082 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 | ------------------------------------------------------------------------------- NBONDS: found 744592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3862.347 E(kin)=7878.333 temperature=451.493 | | Etotal =-11740.680 grad(E)=34.385 E(BOND)=2756.865 E(ANGL)=2152.695 | | E(DIHE)=2895.025 E(IMPR)=271.081 E(VDW )=486.086 E(ELEC)=-20400.943 | | E(HARM)=0.000 E(CDIH)=23.991 E(NCS )=0.000 E(NOE )=74.520 | | 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)=-3816.322 E(kin)=7863.794 temperature=450.659 | | Etotal =-11680.116 grad(E)=34.439 E(BOND)=2732.715 E(ANGL)=2219.505 | | E(DIHE)=2880.871 E(IMPR)=275.349 E(VDW )=466.598 E(ELEC)=-20348.713 | | E(HARM)=0.000 E(CDIH)=18.680 E(NCS )=0.000 E(NOE )=74.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.730 E(kin)=45.012 temperature=2.580 | | Etotal =62.580 grad(E)=0.161 E(BOND)=38.749 E(ANGL)=50.428 | | E(DIHE)=11.180 E(IMPR)=7.821 E(VDW )=33.638 E(ELEC)=59.675 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=5.756 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3743.618 E(kin)=7892.471 temperature=452.303 | | Etotal =-11636.089 grad(E)=34.516 E(BOND)=2741.420 E(ANGL)=2226.259 | | E(DIHE)=2890.897 E(IMPR)=282.458 E(VDW )=495.599 E(ELEC)=-20366.584 | | E(HARM)=0.000 E(CDIH)=20.090 E(NCS )=0.000 E(NOE )=73.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.125 E(kin)=84.715 temperature=4.855 | | Etotal =93.137 grad(E)=0.296 E(BOND)=41.925 E(ANGL)=52.836 | | E(DIHE)=15.694 E(IMPR)=16.183 E(VDW )=40.527 E(ELEC)=53.386 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=6.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3859.433 E(kin)=7911.102 temperature=453.371 | | Etotal =-11770.535 grad(E)=34.428 E(BOND)=2679.676 E(ANGL)=2185.886 | | E(DIHE)=2876.655 E(IMPR)=267.600 E(VDW )=597.877 E(ELEC)=-20487.444 | | E(HARM)=0.000 E(CDIH)=22.278 E(NCS )=0.000 E(NOE )=86.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3881.200 E(kin)=7853.502 temperature=450.070 | | Etotal =-11734.702 grad(E)=34.365 E(BOND)=2716.474 E(ANGL)=2190.289 | | E(DIHE)=2884.200 E(IMPR)=284.870 E(VDW )=495.520 E(ELEC)=-20408.179 | | E(HARM)=0.000 E(CDIH)=24.916 E(NCS )=0.000 E(NOE )=77.209 | | 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)=24.090 E(kin)=50.505 temperature=2.894 | | Etotal =52.503 grad(E)=0.257 E(BOND)=48.333 E(ANGL)=49.221 | | E(DIHE)=7.745 E(IMPR)=8.613 E(VDW )=34.446 E(ELEC)=41.873 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=8.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3789.479 E(kin)=7879.481 temperature=451.559 | | Etotal =-11668.960 grad(E)=34.466 E(BOND)=2733.105 E(ANGL)=2214.269 | | E(DIHE)=2888.665 E(IMPR)=283.262 E(VDW )=495.572 E(ELEC)=-20380.449 | | E(HARM)=0.000 E(CDIH)=21.699 E(NCS )=0.000 E(NOE )=74.917 | | 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)=133.665 E(kin)=77.280 temperature=4.429 | | Etotal =94.143 grad(E)=0.293 E(BOND)=45.703 E(ANGL)=54.371 | | E(DIHE)=13.934 E(IMPR)=14.164 E(VDW )=38.607 E(ELEC)=53.563 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=7.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3865.278 E(kin)=7832.779 temperature=448.882 | | Etotal =-11698.057 grad(E)=34.484 E(BOND)=2679.544 E(ANGL)=2229.207 | | E(DIHE)=2892.360 E(IMPR)=286.884 E(VDW )=463.423 E(ELEC)=-20337.072 | | E(HARM)=0.000 E(CDIH)=17.817 E(NCS )=0.000 E(NOE )=69.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3852.156 E(kin)=7851.079 temperature=449.931 | | Etotal =-11703.234 grad(E)=34.397 E(BOND)=2723.634 E(ANGL)=2198.800 | | E(DIHE)=2879.748 E(IMPR)=281.185 E(VDW )=509.366 E(ELEC)=-20394.012 | | E(HARM)=0.000 E(CDIH)=23.662 E(NCS )=0.000 E(NOE )=74.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.511 E(kin)=42.790 temperature=2.452 | | Etotal =51.347 grad(E)=0.217 E(BOND)=44.532 E(ANGL)=40.466 | | E(DIHE)=8.419 E(IMPR)=9.625 E(VDW )=45.612 E(ELEC)=63.639 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3805.148 E(kin)=7872.380 temperature=451.152 | | Etotal =-11677.528 grad(E)=34.449 E(BOND)=2730.737 E(ANGL)=2210.402 | | E(DIHE)=2886.436 E(IMPR)=282.743 E(VDW )=499.021 E(ELEC)=-20383.840 | | E(HARM)=0.000 E(CDIH)=22.190 E(NCS )=0.000 E(NOE )=74.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.071 E(kin)=71.331 temperature=4.088 | | Etotal =86.756 grad(E)=0.277 E(BOND)=45.598 E(ANGL)=51.685 | | E(DIHE)=13.351 E(IMPR)=13.207 E(VDW )=40.910 E(ELEC)=56.557 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.09936 0.02959 -0.03986 ang. mom. [amu A/ps] : -27239.31922 315211.26735 -56377.12681 kin. ener. [Kcal/mol] : 4.31544 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4077.578 E(kin)=7494.055 temperature=429.470 | | Etotal =-11571.633 grad(E)=34.151 E(BOND)=2632.534 E(ANGL)=2287.887 | | E(DIHE)=2892.360 E(IMPR)=401.638 E(VDW )=463.423 E(ELEC)=-20337.072 | | E(HARM)=0.000 E(CDIH)=17.817 E(NCS )=0.000 E(NOE )=69.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4720.381 E(kin)=7429.321 temperature=425.761 | | Etotal =-12149.702 grad(E)=32.786 E(BOND)=2497.266 E(ANGL)=2060.279 | | E(DIHE)=2870.140 E(IMPR)=335.339 E(VDW )=512.674 E(ELEC)=-20528.035 | | E(HARM)=0.000 E(CDIH)=27.681 E(NCS )=0.000 E(NOE )=74.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4493.859 E(kin)=7491.776 temperature=429.340 | | Etotal =-11985.635 grad(E)=33.192 E(BOND)=2560.284 E(ANGL)=2111.008 | | E(DIHE)=2881.735 E(IMPR)=332.030 E(VDW )=485.120 E(ELEC)=-20447.919 | | E(HARM)=0.000 E(CDIH)=20.837 E(NCS )=0.000 E(NOE )=71.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.373 E(kin)=76.273 temperature=4.371 | | Etotal =138.066 grad(E)=0.368 E(BOND)=41.164 E(ANGL)=49.233 | | E(DIHE)=7.534 E(IMPR)=23.967 E(VDW )=25.630 E(ELEC)=85.765 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=5.779 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4784.317 E(kin)=7427.393 temperature=425.650 | | Etotal =-12211.710 grad(E)=32.576 E(BOND)=2526.321 E(ANGL)=1987.925 | | E(DIHE)=2890.178 E(IMPR)=312.705 E(VDW )=573.472 E(ELEC)=-20608.232 | | E(HARM)=0.000 E(CDIH)=26.450 E(NCS )=0.000 E(NOE )=79.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4771.978 E(kin)=7423.607 temperature=425.433 | | Etotal =-12195.585 grad(E)=32.918 E(BOND)=2521.641 E(ANGL)=2059.813 | | E(DIHE)=2877.581 E(IMPR)=315.031 E(VDW )=524.639 E(ELEC)=-20596.020 | | E(HARM)=0.000 E(CDIH)=25.480 E(NCS )=0.000 E(NOE )=76.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.223 E(kin)=43.838 temperature=2.512 | | Etotal =49.128 grad(E)=0.181 E(BOND)=43.019 E(ANGL)=40.783 | | E(DIHE)=6.220 E(IMPR)=10.530 E(VDW )=80.827 E(ELEC)=48.514 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=10.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4632.919 E(kin)=7457.691 temperature=427.387 | | Etotal =-12090.610 grad(E)=33.055 E(BOND)=2540.963 E(ANGL)=2085.411 | | E(DIHE)=2879.658 E(IMPR)=323.530 E(VDW )=504.879 E(ELEC)=-20521.969 | | E(HARM)=0.000 E(CDIH)=23.158 E(NCS )=0.000 E(NOE )=73.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.664 E(kin)=70.933 temperature=4.065 | | Etotal =147.505 grad(E)=0.321 E(BOND)=46.324 E(ANGL)=51.950 | | E(DIHE)=7.214 E(IMPR)=20.369 E(VDW )=63.130 E(ELEC)=101.677 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=9.024 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4795.631 E(kin)=7454.354 temperature=427.195 | | Etotal =-12249.985 grad(E)=32.612 E(BOND)=2480.858 E(ANGL)=2024.227 | | E(DIHE)=2882.902 E(IMPR)=317.692 E(VDW )=558.299 E(ELEC)=-20594.591 | | E(HARM)=0.000 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=64.987 | | 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)=-4808.923 E(kin)=7418.001 temperature=425.112 | | Etotal =-12226.924 grad(E)=32.870 E(BOND)=2523.385 E(ANGL)=2069.664 | | E(DIHE)=2878.537 E(IMPR)=308.345 E(VDW )=580.589 E(ELEC)=-20685.940 | | E(HARM)=0.000 E(CDIH)=20.572 E(NCS )=0.000 E(NOE )=77.923 | | 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)=38.465 E(kin)=49.858 temperature=2.857 | | Etotal =60.662 grad(E)=0.301 E(BOND)=26.735 E(ANGL)=39.951 | | E(DIHE)=6.949 E(IMPR)=7.964 E(VDW )=34.191 E(ELEC)=63.747 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=5.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4691.587 E(kin)=7444.461 temperature=426.628 | | Etotal =-12136.048 grad(E)=32.993 E(BOND)=2535.103 E(ANGL)=2080.162 | | E(DIHE)=2879.284 E(IMPR)=318.469 E(VDW )=530.116 E(ELEC)=-20576.626 | | E(HARM)=0.000 E(CDIH)=22.296 E(NCS )=0.000 E(NOE )=75.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.235 E(kin)=67.327 temperature=3.858 | | Etotal =140.929 grad(E)=0.326 E(BOND)=41.684 E(ANGL)=48.850 | | E(DIHE)=7.146 E(IMPR)=18.681 E(VDW )=65.729 E(ELEC)=119.254 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=8.233 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4894.278 E(kin)=7363.971 temperature=422.016 | | Etotal =-12258.249 grad(E)=32.807 E(BOND)=2493.090 E(ANGL)=2064.165 | | E(DIHE)=2879.877 E(IMPR)=333.645 E(VDW )=512.443 E(ELEC)=-20639.327 | | E(HARM)=0.000 E(CDIH)=25.533 E(NCS )=0.000 E(NOE )=72.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4840.237 E(kin)=7426.798 temperature=425.616 | | Etotal =-12267.035 grad(E)=32.819 E(BOND)=2508.973 E(ANGL)=2063.229 | | E(DIHE)=2888.230 E(IMPR)=313.630 E(VDW )=514.192 E(ELEC)=-20646.748 | | E(HARM)=0.000 E(CDIH)=17.041 E(NCS )=0.000 E(NOE )=74.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.411 E(kin)=43.123 temperature=2.471 | | Etotal =65.032 grad(E)=0.165 E(BOND)=37.604 E(ANGL)=40.979 | | E(DIHE)=6.760 E(IMPR)=16.219 E(VDW )=36.819 E(ELEC)=27.217 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=12.015 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4728.749 E(kin)=7440.046 temperature=426.375 | | Etotal =-12168.795 grad(E)=32.950 E(BOND)=2528.571 E(ANGL)=2075.929 | | E(DIHE)=2881.521 E(IMPR)=317.259 E(VDW )=526.135 E(ELEC)=-20594.157 | | E(HARM)=0.000 E(CDIH)=20.982 E(NCS )=0.000 E(NOE )=74.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.207 E(kin)=62.635 temperature=3.589 | | Etotal =138.456 grad(E)=0.304 E(BOND)=42.245 E(ANGL)=47.575 | | E(DIHE)=8.045 E(IMPR)=18.218 E(VDW )=60.222 E(ELEC)=108.504 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=9.329 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.01898 0.05313 0.04365 ang. mom. [amu A/ps] : 169878.75510 119003.20331 6027.55719 kin. ener. [Kcal/mol] : 1.77979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5112.557 E(kin)=7002.663 temperature=401.310 | | Etotal =-12115.220 grad(E)=32.530 E(BOND)=2446.507 E(ANGL)=2120.320 | | E(DIHE)=2879.877 E(IMPR)=467.103 E(VDW )=512.443 E(ELEC)=-20639.327 | | E(HARM)=0.000 E(CDIH)=25.533 E(NCS )=0.000 E(NOE )=72.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5491.600 E(kin)=6958.793 temperature=398.796 | | Etotal =-12450.393 grad(E)=31.667 E(BOND)=2362.020 E(ANGL)=2005.917 | | E(DIHE)=2860.222 E(IMPR)=372.864 E(VDW )=509.968 E(ELEC)=-20653.488 | | E(HARM)=0.000 E(CDIH)=18.882 E(NCS )=0.000 E(NOE )=73.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5391.444 E(kin)=7024.018 temperature=402.534 | | Etotal =-12415.462 grad(E)=31.950 E(BOND)=2411.095 E(ANGL)=2001.913 | | E(DIHE)=2885.666 E(IMPR)=356.571 E(VDW )=491.441 E(ELEC)=-20656.695 | | E(HARM)=0.000 E(CDIH)=17.693 E(NCS )=0.000 E(NOE )=76.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.610 E(kin)=58.268 temperature=3.339 | | Etotal =99.959 grad(E)=0.242 E(BOND)=40.368 E(ANGL)=35.899 | | E(DIHE)=10.040 E(IMPR)=26.691 E(VDW )=14.002 E(ELEC)=30.315 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=11.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5621.038 E(kin)=6930.319 temperature=397.164 | | Etotal =-12551.357 grad(E)=31.766 E(BOND)=2410.322 E(ANGL)=1925.862 | | E(DIHE)=2874.378 E(IMPR)=346.704 E(VDW )=558.316 E(ELEC)=-20779.120 | | E(HARM)=0.000 E(CDIH)=23.872 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)=-5564.113 E(kin)=6995.963 temperature=400.926 | | Etotal =-12560.075 grad(E)=31.768 E(BOND)=2394.460 E(ANGL)=1968.941 | | E(DIHE)=2867.017 E(IMPR)=335.848 E(VDW )=566.317 E(ELEC)=-20788.289 | | E(HARM)=0.000 E(CDIH)=19.172 E(NCS )=0.000 E(NOE )=76.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.751 E(kin)=52.255 temperature=2.995 | | Etotal =66.032 grad(E)=0.134 E(BOND)=32.798 E(ANGL)=26.938 | | E(DIHE)=8.524 E(IMPR)=14.285 E(VDW )=38.917 E(ELEC)=54.931 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=4.228 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5477.778 E(kin)=7009.990 temperature=401.730 | | Etotal =-12487.769 grad(E)=31.859 E(BOND)=2402.778 E(ANGL)=1985.427 | | E(DIHE)=2876.341 E(IMPR)=346.209 E(VDW )=528.879 E(ELEC)=-20722.492 | | E(HARM)=0.000 E(CDIH)=18.433 E(NCS )=0.000 E(NOE )=76.656 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.259 E(kin)=57.094 temperature=3.272 | | Etotal =111.374 grad(E)=0.216 E(BOND)=37.707 E(ANGL)=35.763 | | E(DIHE)=13.179 E(IMPR)=23.782 E(VDW )=47.507 E(ELEC)=79.357 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=8.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5750.096 E(kin)=6996.000 temperature=400.928 | | Etotal =-12746.096 grad(E)=31.388 E(BOND)=2349.272 E(ANGL)=1928.326 | | E(DIHE)=2885.465 E(IMPR)=336.449 E(VDW )=639.237 E(ELEC)=-20984.830 | | E(HARM)=0.000 E(CDIH)=21.141 E(NCS )=0.000 E(NOE )=78.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5670.647 E(kin)=6996.010 temperature=400.928 | | Etotal =-12666.658 grad(E)=31.664 E(BOND)=2384.648 E(ANGL)=1945.803 | | E(DIHE)=2879.630 E(IMPR)=329.044 E(VDW )=602.582 E(ELEC)=-20900.769 | | E(HARM)=0.000 E(CDIH)=18.623 E(NCS )=0.000 E(NOE )=73.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.013 E(kin)=44.216 temperature=2.534 | | Etotal =62.334 grad(E)=0.273 E(BOND)=38.185 E(ANGL)=26.405 | | E(DIHE)=8.355 E(IMPR)=15.398 E(VDW )=16.311 E(ELEC)=45.679 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=8.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5542.068 E(kin)=7005.330 temperature=401.463 | | Etotal =-12547.398 grad(E)=31.794 E(BOND)=2396.735 E(ANGL)=1972.219 | | E(DIHE)=2877.437 E(IMPR)=340.487 E(VDW )=553.447 E(ELEC)=-20781.918 | | E(HARM)=0.000 E(CDIH)=18.496 E(NCS )=0.000 E(NOE )=75.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.210 E(kin)=53.556 temperature=3.069 | | Etotal =129.136 grad(E)=0.254 E(BOND)=38.819 E(ANGL)=37.868 | | E(DIHE)=11.893 E(IMPR)=22.838 E(VDW )=52.919 E(ELEC)=109.347 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=8.678 | | 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 753467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5715.169 E(kin)=6966.715 temperature=399.250 | | Etotal =-12681.884 grad(E)=31.653 E(BOND)=2388.695 E(ANGL)=1990.817 | | E(DIHE)=2867.909 E(IMPR)=334.776 E(VDW )=664.039 E(ELEC)=-21027.045 | | E(HARM)=0.000 E(CDIH)=21.746 E(NCS )=0.000 E(NOE )=77.179 | | 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)=-5747.092 E(kin)=6976.443 temperature=399.807 | | Etotal =-12723.535 grad(E)=31.523 E(BOND)=2373.484 E(ANGL)=1945.782 | | E(DIHE)=2877.939 E(IMPR)=325.863 E(VDW )=617.713 E(ELEC)=-20954.505 | | E(HARM)=0.000 E(CDIH)=21.034 E(NCS )=0.000 E(NOE )=69.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.582 E(kin)=47.278 temperature=2.709 | | Etotal =52.021 grad(E)=0.246 E(BOND)=41.817 E(ANGL)=31.077 | | E(DIHE)=10.095 E(IMPR)=13.338 E(VDW )=27.901 E(ELEC)=34.079 | | E(HARM)=0.000 E(CDIH)=2.947 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5593.324 E(kin)=6998.109 temperature=401.049 | | Etotal =-12591.433 grad(E)=31.726 E(BOND)=2390.922 E(ANGL)=1965.609 | | E(DIHE)=2877.563 E(IMPR)=336.831 E(VDW )=569.513 E(ELEC)=-20825.064 | | E(HARM)=0.000 E(CDIH)=19.131 E(NCS )=0.000 E(NOE )=74.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.277 E(kin)=53.539 temperature=3.068 | | Etotal =137.843 grad(E)=0.278 E(BOND)=40.850 E(ANGL)=38.052 | | E(DIHE)=11.472 E(IMPR)=21.812 E(VDW )=55.402 E(ELEC)=121.831 | | E(HARM)=0.000 E(CDIH)=4.198 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.00418 -0.01302 0.02263 ang. mom. [amu A/ps] : -95202.77652 22863.70212 224550.56785 kin. ener. [Kcal/mol] : 0.24463 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5884.034 E(kin)=6650.780 temperature=381.144 | | Etotal =-12534.814 grad(E)=31.482 E(BOND)=2347.336 E(ANGL)=2045.335 | | E(DIHE)=2867.909 E(IMPR)=468.687 E(VDW )=664.039 E(ELEC)=-21027.045 | | E(HARM)=0.000 E(CDIH)=21.746 E(NCS )=0.000 E(NOE )=77.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6576.418 E(kin)=6606.294 temperature=378.594 | | Etotal =-13182.711 grad(E)=30.372 E(BOND)=2283.630 E(ANGL)=1768.866 | | E(DIHE)=2865.692 E(IMPR)=330.129 E(VDW )=621.360 E(ELEC)=-21150.563 | | E(HARM)=0.000 E(CDIH)=22.903 E(NCS )=0.000 E(NOE )=75.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6355.372 E(kin)=6627.798 temperature=379.827 | | Etotal =-12983.170 grad(E)=30.442 E(BOND)=2269.409 E(ANGL)=1852.117 | | E(DIHE)=2864.640 E(IMPR)=352.545 E(VDW )=582.847 E(ELEC)=-20997.893 | | E(HARM)=0.000 E(CDIH)=18.402 E(NCS )=0.000 E(NOE )=74.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.171 E(kin)=64.463 temperature=3.694 | | Etotal =164.408 grad(E)=0.329 E(BOND)=36.596 E(ANGL)=56.992 | | E(DIHE)=5.849 E(IMPR)=37.335 E(VDW )=40.211 E(ELEC)=62.543 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=4.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6583.397 E(kin)=6541.838 temperature=374.901 | | Etotal =-13125.235 grad(E)=30.055 E(BOND)=2256.914 E(ANGL)=1796.564 | | E(DIHE)=2854.524 E(IMPR)=329.426 E(VDW )=661.026 E(ELEC)=-21121.865 | | E(HARM)=0.000 E(CDIH)=15.215 E(NCS )=0.000 E(NOE )=82.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6608.345 E(kin)=6541.621 temperature=374.888 | | Etotal =-13149.966 grad(E)=30.146 E(BOND)=2235.002 E(ANGL)=1806.678 | | E(DIHE)=2888.603 E(IMPR)=326.689 E(VDW )=571.609 E(ELEC)=-21069.744 | | E(HARM)=0.000 E(CDIH)=18.706 E(NCS )=0.000 E(NOE )=72.491 | | 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)=25.302 E(kin)=40.116 temperature=2.299 | | Etotal =46.186 grad(E)=0.237 E(BOND)=34.780 E(ANGL)=37.825 | | E(DIHE)=16.267 E(IMPR)=12.101 E(VDW )=42.900 E(ELEC)=34.277 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=9.023 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6481.858 E(kin)=6584.710 temperature=377.358 | | Etotal =-13066.568 grad(E)=30.294 E(BOND)=2252.205 E(ANGL)=1829.397 | | E(DIHE)=2876.622 E(IMPR)=339.617 E(VDW )=577.228 E(ELEC)=-21033.819 | | E(HARM)=0.000 E(CDIH)=18.554 E(NCS )=0.000 E(NOE )=73.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.901 E(kin)=68.840 temperature=3.945 | | Etotal =146.754 grad(E)=0.322 E(BOND)=39.628 E(ANGL)=53.438 | | E(DIHE)=17.116 E(IMPR)=30.615 E(VDW )=41.955 E(ELEC)=61.919 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=7.375 | | 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 750126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6686.525 E(kin)=6512.693 temperature=373.230 | | Etotal =-13199.218 grad(E)=30.041 E(BOND)=2230.087 E(ANGL)=1817.515 | | E(DIHE)=2871.373 E(IMPR)=324.152 E(VDW )=595.642 E(ELEC)=-21124.412 | | E(HARM)=0.000 E(CDIH)=10.557 E(NCS )=0.000 E(NOE )=75.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6634.134 E(kin)=6556.176 temperature=375.722 | | Etotal =-13190.310 grad(E)=30.087 E(BOND)=2240.059 E(ANGL)=1826.556 | | E(DIHE)=2869.931 E(IMPR)=333.124 E(VDW )=670.275 E(ELEC)=-21223.361 | | E(HARM)=0.000 E(CDIH)=17.717 E(NCS )=0.000 E(NOE )=75.390 | | 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)=38.522 E(kin)=30.849 temperature=1.768 | | Etotal =45.672 grad(E)=0.133 E(BOND)=32.360 E(ANGL)=31.602 | | E(DIHE)=8.590 E(IMPR)=9.712 E(VDW )=40.226 E(ELEC)=57.088 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6532.617 E(kin)=6575.198 temperature=376.812 | | Etotal =-13107.815 grad(E)=30.225 E(BOND)=2248.156 E(ANGL)=1828.450 | | E(DIHE)=2874.391 E(IMPR)=337.453 E(VDW )=608.244 E(ELEC)=-21097.000 | | E(HARM)=0.000 E(CDIH)=18.275 E(NCS )=0.000 E(NOE )=74.214 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.988 E(kin)=60.477 temperature=3.466 | | Etotal =135.852 grad(E)=0.291 E(BOND)=37.799 E(ANGL)=47.312 | | E(DIHE)=15.161 E(IMPR)=25.801 E(VDW )=60.306 E(ELEC)=107.824 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=6.619 | | 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 749952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6666.737 E(kin)=6561.292 temperature=376.016 | | Etotal =-13228.030 grad(E)=30.071 E(BOND)=2205.424 E(ANGL)=1801.456 | | E(DIHE)=2866.229 E(IMPR)=321.833 E(VDW )=602.737 E(ELEC)=-21139.852 | | E(HARM)=0.000 E(CDIH)=22.096 E(NCS )=0.000 E(NOE )=92.047 | | 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)=-6658.790 E(kin)=6542.214 temperature=374.922 | | Etotal =-13201.004 grad(E)=30.072 E(BOND)=2231.246 E(ANGL)=1827.597 | | E(DIHE)=2870.446 E(IMPR)=315.128 E(VDW )=622.229 E(ELEC)=-21166.778 | | E(HARM)=0.000 E(CDIH)=17.083 E(NCS )=0.000 E(NOE )=82.043 | | 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)=10.638 E(kin)=26.138 temperature=1.498 | | Etotal =25.457 grad(E)=0.129 E(BOND)=28.077 E(ANGL)=22.785 | | E(DIHE)=8.878 E(IMPR)=12.706 E(VDW )=18.602 E(ELEC)=42.309 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=10.943 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6564.160 E(kin)=6566.952 temperature=376.340 | | Etotal =-13131.113 grad(E)=30.187 E(BOND)=2243.929 E(ANGL)=1828.237 | | E(DIHE)=2873.405 E(IMPR)=331.872 E(VDW )=611.740 E(ELEC)=-21114.444 | | E(HARM)=0.000 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=76.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.994 E(kin)=55.838 temperature=3.200 | | Etotal =125.029 grad(E)=0.268 E(BOND)=36.363 E(ANGL)=42.529 | | E(DIHE)=13.965 E(IMPR)=25.161 E(VDW )=53.393 E(ELEC)=100.399 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=8.619 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.02550 0.02576 0.03062 ang. mom. [amu A/ps] :-199264.31117 -75946.71899 97128.50246 kin. ener. [Kcal/mol] : 0.78748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6873.328 E(kin)=6212.745 temperature=356.041 | | Etotal =-13086.073 grad(E)=30.009 E(BOND)=2166.779 E(ANGL)=1853.323 | | E(DIHE)=2866.229 E(IMPR)=450.567 E(VDW )=602.737 E(ELEC)=-21139.852 | | E(HARM)=0.000 E(CDIH)=22.096 E(NCS )=0.000 E(NOE )=92.047 | | 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 750283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7503.053 E(kin)=6140.883 temperature=351.923 | | Etotal =-13643.936 grad(E)=29.102 E(BOND)=2088.360 E(ANGL)=1729.054 | | E(DIHE)=2884.910 E(IMPR)=318.615 E(VDW )=622.865 E(ELEC)=-21372.492 | | E(HARM)=0.000 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=74.860 | | 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)=-7265.078 E(kin)=6183.051 temperature=354.339 | | Etotal =-13448.129 grad(E)=29.432 E(BOND)=2160.581 E(ANGL)=1740.049 | | E(DIHE)=2874.403 E(IMPR)=332.093 E(VDW )=598.473 E(ELEC)=-21249.303 | | E(HARM)=0.000 E(CDIH)=13.912 E(NCS )=0.000 E(NOE )=81.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.520 E(kin)=55.220 temperature=3.165 | | Etotal =146.564 grad(E)=0.241 E(BOND)=34.820 E(ANGL)=36.021 | | E(DIHE)=7.723 E(IMPR)=32.770 E(VDW )=11.248 E(ELEC)=75.752 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=10.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7597.613 E(kin)=6161.996 temperature=353.133 | | Etotal =-13759.608 grad(E)=28.919 E(BOND)=2131.636 E(ANGL)=1674.027 | | E(DIHE)=2862.939 E(IMPR)=330.468 E(VDW )=652.937 E(ELEC)=-21513.299 | | E(HARM)=0.000 E(CDIH)=16.199 E(NCS )=0.000 E(NOE )=85.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7575.662 E(kin)=6119.117 temperature=350.675 | | Etotal =-13694.779 grad(E)=29.060 E(BOND)=2134.383 E(ANGL)=1703.912 | | E(DIHE)=2874.012 E(IMPR)=322.493 E(VDW )=626.873 E(ELEC)=-21448.029 | | E(HARM)=0.000 E(CDIH)=14.775 E(NCS )=0.000 E(NOE )=76.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.234 E(kin)=27.104 temperature=1.553 | | Etotal =29.046 grad(E)=0.111 E(BOND)=25.185 E(ANGL)=19.805 | | E(DIHE)=8.031 E(IMPR)=10.997 E(VDW )=13.876 E(ELEC)=30.508 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=5.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7420.370 E(kin)=6151.084 temperature=352.507 | | Etotal =-13571.454 grad(E)=29.246 E(BOND)=2147.482 E(ANGL)=1721.981 | | E(DIHE)=2874.208 E(IMPR)=327.293 E(VDW )=612.673 E(ELEC)=-21348.666 | | E(HARM)=0.000 E(CDIH)=14.343 E(NCS )=0.000 E(NOE )=79.232 | | 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 100 steps ----------------------- | E(kin)+E(total)=199.725 E(kin)=53.980 temperature=3.093 | | Etotal =162.392 grad(E)=0.264 E(BOND)=33.090 E(ANGL)=34.225 | | E(DIHE)=7.881 E(IMPR)=24.909 E(VDW )=19.005 E(ELEC)=114.924 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=8.709 | | 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 752195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7798.839 E(kin)=6116.714 temperature=350.538 | | Etotal =-13915.552 grad(E)=28.684 E(BOND)=2097.389 E(ANGL)=1689.030 | | E(DIHE)=2892.073 E(IMPR)=312.214 E(VDW )=774.187 E(ELEC)=-21761.355 | | E(HARM)=0.000 E(CDIH)=12.979 E(NCS )=0.000 E(NOE )=67.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7684.196 E(kin)=6131.176 temperature=351.366 | | Etotal =-13815.372 grad(E)=28.943 E(BOND)=2125.485 E(ANGL)=1678.561 | | E(DIHE)=2884.509 E(IMPR)=311.761 E(VDW )=731.811 E(ELEC)=-21640.607 | | E(HARM)=0.000 E(CDIH)=15.117 E(NCS )=0.000 E(NOE )=77.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.904 E(kin)=34.455 temperature=1.975 | | Etotal =68.650 grad(E)=0.323 E(BOND)=22.605 E(ANGL)=34.531 | | E(DIHE)=11.773 E(IMPR)=12.314 E(VDW )=44.590 E(ELEC)=86.468 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=8.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7508.312 E(kin)=6144.448 temperature=352.127 | | Etotal =-13652.760 grad(E)=29.145 E(BOND)=2140.150 E(ANGL)=1707.507 | | E(DIHE)=2877.642 E(IMPR)=322.116 E(VDW )=652.386 E(ELEC)=-21445.980 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=78.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.350 E(kin)=49.258 temperature=2.823 | | Etotal =179.925 grad(E)=0.319 E(BOND)=31.746 E(ANGL)=39.966 | | E(DIHE)=10.545 E(IMPR)=22.755 E(VDW )=63.700 E(ELEC)=173.888 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=8.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7741.420 E(kin)=6057.896 temperature=347.167 | | Etotal =-13799.316 grad(E)=29.156 E(BOND)=2094.523 E(ANGL)=1726.449 | | E(DIHE)=2880.517 E(IMPR)=324.690 E(VDW )=791.158 E(ELEC)=-21703.986 | | E(HARM)=0.000 E(CDIH)=20.374 E(NCS )=0.000 E(NOE )=66.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7783.657 E(kin)=6099.566 temperature=349.555 | | Etotal =-13883.223 grad(E)=28.820 E(BOND)=2116.972 E(ANGL)=1676.524 | | E(DIHE)=2891.409 E(IMPR)=320.893 E(VDW )=773.781 E(ELEC)=-21749.230 | | E(HARM)=0.000 E(CDIH)=18.408 E(NCS )=0.000 E(NOE )=68.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.673 E(kin)=42.950 temperature=2.461 | | Etotal =50.174 grad(E)=0.349 E(BOND)=34.419 E(ANGL)=33.995 | | E(DIHE)=11.583 E(IMPR)=21.832 E(VDW )=15.182 E(ELEC)=24.958 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=6.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7577.148 E(kin)=6133.228 temperature=351.484 | | Etotal =-13710.376 grad(E)=29.064 E(BOND)=2134.355 E(ANGL)=1699.762 | | E(DIHE)=2881.083 E(IMPR)=321.810 E(VDW )=682.735 E(ELEC)=-21521.792 | | E(HARM)=0.000 E(CDIH)=15.553 E(NCS )=0.000 E(NOE )=76.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.772 E(kin)=51.562 temperature=2.955 | | Etotal =186.730 grad(E)=0.356 E(BOND)=33.953 E(ANGL)=40.828 | | E(DIHE)=12.348 E(IMPR)=22.534 E(VDW )=76.577 E(ELEC)=200.190 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=9.394 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.02295 -0.03442 0.02935 ang. mom. [amu A/ps] :-255270.78060 -58340.82937-108950.86183 kin. ener. [Kcal/mol] : 0.89985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8003.281 E(kin)=5652.596 temperature=323.940 | | Etotal =-13655.877 grad(E)=29.186 E(BOND)=2059.107 E(ANGL)=1775.428 | | E(DIHE)=2880.517 E(IMPR)=454.566 E(VDW )=791.158 E(ELEC)=-21703.986 | | E(HARM)=0.000 E(CDIH)=20.374 E(NCS )=0.000 E(NOE )=66.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8529.108 E(kin)=5703.566 temperature=326.861 | | Etotal =-14232.674 grad(E)=28.085 E(BOND)=1948.403 E(ANGL)=1619.982 | | E(DIHE)=2899.194 E(IMPR)=319.544 E(VDW )=829.325 E(ELEC)=-21935.569 | | E(HARM)=0.000 E(CDIH)=15.493 E(NCS )=0.000 E(NOE )=70.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8373.019 E(kin)=5735.926 temperature=328.715 | | Etotal =-14108.945 grad(E)=28.228 E(BOND)=2032.582 E(ANGL)=1603.870 | | E(DIHE)=2884.237 E(IMPR)=345.387 E(VDW )=803.364 E(ELEC)=-21864.229 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=70.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.882 E(kin)=59.270 temperature=3.397 | | Etotal =135.392 grad(E)=0.313 E(BOND)=35.717 E(ANGL)=41.023 | | E(DIHE)=7.729 E(IMPR)=35.155 E(VDW )=19.281 E(ELEC)=84.367 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=6.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8637.443 E(kin)=5701.869 temperature=326.764 | | Etotal =-14339.312 grad(E)=27.854 E(BOND)=1926.882 E(ANGL)=1608.245 | | E(DIHE)=2878.840 E(IMPR)=312.628 E(VDW )=711.232 E(ELEC)=-21877.400 | | E(HARM)=0.000 E(CDIH)=12.798 E(NCS )=0.000 E(NOE )=87.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8609.731 E(kin)=5684.141 temperature=325.748 | | Etotal =-14293.872 grad(E)=28.019 E(BOND)=2002.694 E(ANGL)=1587.243 | | E(DIHE)=2879.667 E(IMPR)=315.449 E(VDW )=761.953 E(ELEC)=-21935.724 | | E(HARM)=0.000 E(CDIH)=16.773 E(NCS )=0.000 E(NOE )=78.074 | | 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)=29.383 E(kin)=37.882 temperature=2.171 | | Etotal =40.274 grad(E)=0.261 E(BOND)=39.075 E(ANGL)=32.298 | | E(DIHE)=7.782 E(IMPR)=10.540 E(VDW )=28.826 E(ELEC)=24.386 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8491.375 E(kin)=5710.033 temperature=327.231 | | Etotal =-14201.408 grad(E)=28.123 E(BOND)=2017.638 E(ANGL)=1595.557 | | E(DIHE)=2881.952 E(IMPR)=330.418 E(VDW )=782.658 E(ELEC)=-21899.976 | | E(HARM)=0.000 E(CDIH)=16.260 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 100 steps ----------------------- | E(kin)+E(total)=171.417 E(kin)=56.075 temperature=3.214 | | Etotal =136.110 grad(E)=0.307 E(BOND)=40.306 E(ANGL)=37.843 | | E(DIHE)=8.085 E(IMPR)=29.959 E(VDW )=32.095 E(ELEC)=71.653 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8671.891 E(kin)=5732.077 temperature=328.495 | | Etotal =-14403.968 grad(E)=27.338 E(BOND)=1907.946 E(ANGL)=1570.235 | | E(DIHE)=2864.631 E(IMPR)=307.634 E(VDW )=744.588 E(ELEC)=-21879.368 | | E(HARM)=0.000 E(CDIH)=15.509 E(NCS )=0.000 E(NOE )=64.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8661.257 E(kin)=5674.966 temperature=325.222 | | Etotal =-14336.224 grad(E)=27.940 E(BOND)=1997.892 E(ANGL)=1597.806 | | E(DIHE)=2877.293 E(IMPR)=311.580 E(VDW )=744.011 E(ELEC)=-21946.356 | | E(HARM)=0.000 E(CDIH)=12.450 E(NCS )=0.000 E(NOE )=69.100 | | 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)=13.421 E(kin)=35.686 temperature=2.045 | | Etotal =38.641 grad(E)=0.325 E(BOND)=31.373 E(ANGL)=25.877 | | E(DIHE)=6.051 E(IMPR)=13.017 E(VDW )=20.003 E(ELEC)=30.651 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=5.029 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8548.002 E(kin)=5698.344 temperature=326.562 | | Etotal =-14246.347 grad(E)=28.062 E(BOND)=2011.056 E(ANGL)=1596.306 | | E(DIHE)=2880.399 E(IMPR)=324.139 E(VDW )=769.776 E(ELEC)=-21915.436 | | E(HARM)=0.000 E(CDIH)=14.990 E(NCS )=0.000 E(NOE )=72.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.439 E(kin)=52.859 temperature=3.029 | | Etotal =129.951 grad(E)=0.325 E(BOND)=38.701 E(ANGL)=34.338 | | E(DIHE)=7.785 E(IMPR)=27.087 E(VDW )=33.941 E(ELEC)=64.915 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=6.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8604.366 E(kin)=5656.933 temperature=324.188 | | Etotal =-14261.299 grad(E)=27.802 E(BOND)=1961.562 E(ANGL)=1593.141 | | E(DIHE)=2868.450 E(IMPR)=317.318 E(VDW )=714.600 E(ELEC)=-21809.564 | | E(HARM)=0.000 E(CDIH)=15.757 E(NCS )=0.000 E(NOE )=77.438 | | 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)=-8646.265 E(kin)=5662.079 temperature=324.483 | | Etotal =-14308.343 grad(E)=27.938 E(BOND)=1999.295 E(ANGL)=1589.780 | | E(DIHE)=2865.785 E(IMPR)=307.607 E(VDW )=731.703 E(ELEC)=-21896.273 | | E(HARM)=0.000 E(CDIH)=15.691 E(NCS )=0.000 E(NOE )=78.069 | | 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)=19.318 E(kin)=35.411 temperature=2.029 | | Etotal =42.166 grad(E)=0.291 E(BOND)=30.200 E(ANGL)=29.576 | | E(DIHE)=4.977 E(IMPR)=13.838 E(VDW )=20.796 E(ELEC)=33.695 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=6.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8572.568 E(kin)=5689.278 temperature=326.042 | | Etotal =-14261.846 grad(E)=28.031 E(BOND)=2008.116 E(ANGL)=1594.675 | | E(DIHE)=2876.745 E(IMPR)=320.006 E(VDW )=760.258 E(ELEC)=-21910.645 | | E(HARM)=0.000 E(CDIH)=15.165 E(NCS )=0.000 E(NOE )=73.835 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.460 E(kin)=51.533 temperature=2.953 | | Etotal =117.604 grad(E)=0.321 E(BOND)=37.112 E(ANGL)=33.331 | | E(DIHE)=9.576 E(IMPR)=25.483 E(VDW )=35.269 E(ELEC)=59.272 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=7.197 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.02353 -0.03436 0.03952 ang. mom. [amu A/ps] :-255536.97236 39889.52890 -11334.56918 kin. ener. [Kcal/mol] : 1.15284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8891.169 E(kin)=5230.209 temperature=299.734 | | Etotal =-14121.378 grad(E)=27.970 E(BOND)=1930.418 E(ANGL)=1640.486 | | E(DIHE)=2868.450 E(IMPR)=441.038 E(VDW )=714.600 E(ELEC)=-21809.564 | | E(HARM)=0.000 E(CDIH)=15.757 E(NCS )=0.000 E(NOE )=77.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9474.184 E(kin)=5245.951 temperature=300.636 | | Etotal =-14720.135 grad(E)=27.245 E(BOND)=1863.425 E(ANGL)=1517.906 | | E(DIHE)=2886.852 E(IMPR)=314.053 E(VDW )=741.556 E(ELEC)=-22136.004 | | E(HARM)=0.000 E(CDIH)=14.806 E(NCS )=0.000 E(NOE )=77.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9212.871 E(kin)=5306.981 temperature=304.133 | | Etotal =-14519.853 grad(E)=27.363 E(BOND)=1937.974 E(ANGL)=1526.352 | | E(DIHE)=2872.026 E(IMPR)=319.635 E(VDW )=717.089 E(ELEC)=-21986.491 | | E(HARM)=0.000 E(CDIH)=15.909 E(NCS )=0.000 E(NOE )=77.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.447 E(kin)=42.390 temperature=2.429 | | Etotal =179.704 grad(E)=0.328 E(BOND)=40.079 E(ANGL)=47.251 | | E(DIHE)=6.073 E(IMPR)=29.884 E(VDW )=38.383 E(ELEC)=141.552 | | E(HARM)=0.000 E(CDIH)=3.282 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 | ------------------------------------------------------------------------------- NBONDS: found 754769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9632.796 E(kin)=5241.954 temperature=300.407 | | Etotal =-14874.749 grad(E)=27.063 E(BOND)=1837.418 E(ANGL)=1466.490 | | E(DIHE)=2895.738 E(IMPR)=289.846 E(VDW )=796.911 E(ELEC)=-22269.008 | | E(HARM)=0.000 E(CDIH)=15.211 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9541.658 E(kin)=5254.465 temperature=301.124 | | Etotal =-14796.123 grad(E)=26.951 E(BOND)=1906.421 E(ANGL)=1470.824 | | E(DIHE)=2891.950 E(IMPR)=305.392 E(VDW )=809.205 E(ELEC)=-22272.461 | | E(HARM)=0.000 E(CDIH)=15.348 E(NCS )=0.000 E(NOE )=77.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.451 E(kin)=32.241 temperature=1.848 | | Etotal =53.092 grad(E)=0.147 E(BOND)=34.933 E(ANGL)=31.417 | | E(DIHE)=7.922 E(IMPR)=10.215 E(VDW )=32.838 E(ELEC)=56.125 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9377.264 E(kin)=5280.723 temperature=302.629 | | Etotal =-14657.988 grad(E)=27.157 E(BOND)=1922.198 E(ANGL)=1498.588 | | E(DIHE)=2881.988 E(IMPR)=312.514 E(VDW )=763.147 E(ELEC)=-22129.476 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=77.425 | | 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 100 steps ----------------------- | E(kin)+E(total)=214.153 E(kin)=45.909 temperature=2.631 | | Etotal =191.409 grad(E)=0.327 E(BOND)=40.771 E(ANGL)=48.792 | | E(DIHE)=12.209 E(IMPR)=23.439 E(VDW )=58.285 E(ELEC)=178.992 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=6.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9820.079 E(kin)=5209.222 temperature=298.531 | | Etotal =-15029.301 grad(E)=26.853 E(BOND)=1842.618 E(ANGL)=1483.890 | | E(DIHE)=2876.461 E(IMPR)=299.257 E(VDW )=880.064 E(ELEC)=-22505.442 | | E(HARM)=0.000 E(CDIH)=17.042 E(NCS )=0.000 E(NOE )=76.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9694.463 E(kin)=5257.464 temperature=301.296 | | Etotal =-14951.926 grad(E)=26.776 E(BOND)=1892.796 E(ANGL)=1463.858 | | E(DIHE)=2884.357 E(IMPR)=296.723 E(VDW )=835.589 E(ELEC)=-22418.185 | | E(HARM)=0.000 E(CDIH)=16.442 E(NCS )=0.000 E(NOE )=76.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.736 E(kin)=33.292 temperature=1.908 | | Etotal =75.404 grad(E)=0.279 E(BOND)=36.189 E(ANGL)=25.627 | | E(DIHE)=10.100 E(IMPR)=6.376 E(VDW )=26.285 E(ELEC)=83.654 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=5.468 | | 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)=-9482.997 E(kin)=5272.970 temperature=302.184 | | Etotal =-14755.967 grad(E)=27.030 E(BOND)=1912.397 E(ANGL)=1487.011 | | E(DIHE)=2882.778 E(IMPR)=307.250 E(VDW )=787.294 E(ELEC)=-22225.712 | | E(HARM)=0.000 E(CDIH)=15.900 E(NCS )=0.000 E(NOE )=77.115 | | 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 150 steps ----------------------- | E(kin)+E(total)=232.311 E(kin)=43.529 temperature=2.495 | | Etotal =213.355 grad(E)=0.360 E(BOND)=41.675 E(ANGL)=45.542 | | E(DIHE)=11.603 E(IMPR)=20.862 E(VDW )=60.508 E(ELEC)=205.461 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=6.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9814.577 E(kin)=5260.363 temperature=301.462 | | Etotal =-15074.940 grad(E)=26.738 E(BOND)=1864.901 E(ANGL)=1443.857 | | E(DIHE)=2866.817 E(IMPR)=279.152 E(VDW )=1004.227 E(ELEC)=-22624.899 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=74.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9804.369 E(kin)=5235.288 temperature=300.025 | | Etotal =-15039.656 grad(E)=26.671 E(BOND)=1893.003 E(ANGL)=1446.230 | | E(DIHE)=2872.629 E(IMPR)=304.233 E(VDW )=938.733 E(ELEC)=-22578.843 | | E(HARM)=0.000 E(CDIH)=12.953 E(NCS )=0.000 E(NOE )=71.406 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.526 E(kin)=32.805 temperature=1.880 | | Etotal =34.071 grad(E)=0.257 E(BOND)=34.219 E(ANGL)=27.216 | | E(DIHE)=6.153 E(IMPR)=13.738 E(VDW )=24.806 E(ELEC)=47.204 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=5.683 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9563.340 E(kin)=5263.550 temperature=301.644 | | Etotal =-14826.890 grad(E)=26.940 E(BOND)=1907.549 E(ANGL)=1476.816 | | E(DIHE)=2880.240 E(IMPR)=306.496 E(VDW )=825.154 E(ELEC)=-22313.995 | | E(HARM)=0.000 E(CDIH)=15.163 E(NCS )=0.000 E(NOE )=75.687 | | 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 200 steps ----------------------- | E(kin)+E(total)=244.693 E(kin)=44.231 temperature=2.535 | | Etotal =222.531 grad(E)=0.371 E(BOND)=40.815 E(ANGL)=45.305 | | E(DIHE)=11.391 E(IMPR)=19.373 E(VDW )=84.852 E(ELEC)=235.795 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=6.522 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00070 -0.02046 0.00878 ang. mom. [amu A/ps] :-158749.58374-131966.64206 56019.65249 kin. ener. [Kcal/mol] : 0.17356 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10160.664 E(kin)=4813.434 temperature=275.849 | | Etotal =-14974.098 grad(E)=26.927 E(BOND)=1836.589 E(ANGL)=1486.722 | | E(DIHE)=2866.817 E(IMPR)=365.442 E(VDW )=1004.227 E(ELEC)=-22624.899 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=74.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10632.589 E(kin)=4838.479 temperature=277.284 | | Etotal =-15471.068 grad(E)=25.866 E(BOND)=1776.912 E(ANGL)=1371.826 | | E(DIHE)=2888.413 E(IMPR)=260.514 E(VDW )=830.439 E(ELEC)=-22676.125 | | E(HARM)=0.000 E(CDIH)=12.496 E(NCS )=0.000 E(NOE )=64.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10439.999 E(kin)=4856.834 temperature=278.336 | | Etotal =-15296.834 grad(E)=26.182 E(BOND)=1831.979 E(ANGL)=1380.210 | | E(DIHE)=2878.902 E(IMPR)=285.750 E(VDW )=951.546 E(ELEC)=-22711.611 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=73.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.741 E(kin)=30.343 temperature=1.739 | | Etotal =125.525 grad(E)=0.251 E(BOND)=34.970 E(ANGL)=32.889 | | E(DIHE)=6.199 E(IMPR)=25.114 E(VDW )=56.389 E(ELEC)=52.969 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=4.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10702.171 E(kin)=4864.606 temperature=278.782 | | Etotal =-15566.778 grad(E)=25.764 E(BOND)=1756.936 E(ANGL)=1340.806 | | E(DIHE)=2868.191 E(IMPR)=270.231 E(VDW )=910.324 E(ELEC)=-22801.268 | | E(HARM)=0.000 E(CDIH)=11.320 E(NCS )=0.000 E(NOE )=76.683 | | 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)=-10653.668 E(kin)=4807.565 temperature=275.513 | | Etotal =-15461.233 grad(E)=25.898 E(BOND)=1807.139 E(ANGL)=1343.733 | | E(DIHE)=2882.168 E(IMPR)=277.120 E(VDW )=894.150 E(ELEC)=-22753.004 | | E(HARM)=0.000 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=73.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.471 E(kin)=29.848 temperature=1.711 | | Etotal =36.483 grad(E)=0.105 E(BOND)=32.519 E(ANGL)=24.235 | | E(DIHE)=12.105 E(IMPR)=9.114 E(VDW )=26.452 E(ELEC)=45.486 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=4.049 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10546.833 E(kin)=4832.200 temperature=276.924 | | Etotal =-15379.033 grad(E)=26.040 E(BOND)=1819.559 E(ANGL)=1361.972 | | E(DIHE)=2880.535 E(IMPR)=281.435 E(VDW )=922.848 E(ELEC)=-22732.307 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=73.638 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.896 E(kin)=38.893 temperature=2.229 | | Etotal =123.696 grad(E)=0.239 E(BOND)=35.978 E(ANGL)=34.164 | | E(DIHE)=9.754 E(IMPR)=19.378 E(VDW )=52.567 E(ELEC)=53.532 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=4.104 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10736.456 E(kin)=4842.855 temperature=277.535 | | Etotal =-15579.311 grad(E)=25.741 E(BOND)=1761.033 E(ANGL)=1319.699 | | E(DIHE)=2883.608 E(IMPR)=267.562 E(VDW )=965.752 E(ELEC)=-22861.327 | | E(HARM)=0.000 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=70.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10741.654 E(kin)=4802.357 temperature=275.214 | | Etotal =-15544.012 grad(E)=25.750 E(BOND)=1798.958 E(ANGL)=1354.526 | | E(DIHE)=2873.791 E(IMPR)=271.755 E(VDW )=913.052 E(ELEC)=-22848.623 | | E(HARM)=0.000 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=78.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.400 E(kin)=33.467 temperature=1.918 | | Etotal =40.965 grad(E)=0.134 E(BOND)=34.802 E(ANGL)=30.452 | | E(DIHE)=6.544 E(IMPR)=10.486 E(VDW )=26.193 E(ELEC)=33.824 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=4.854 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10611.774 E(kin)=4822.252 temperature=276.354 | | Etotal =-15434.026 grad(E)=25.943 E(BOND)=1812.692 E(ANGL)=1359.490 | | E(DIHE)=2878.287 E(IMPR)=278.209 E(VDW )=919.582 E(ELEC)=-22771.079 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=75.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.080 E(kin)=39.745 temperature=2.278 | | Etotal =129.646 grad(E)=0.251 E(BOND)=36.892 E(ANGL)=33.159 | | E(DIHE)=9.371 E(IMPR)=17.544 E(VDW )=45.741 E(ELEC)=72.790 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=4.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10783.571 E(kin)=4811.945 temperature=275.764 | | Etotal =-15595.516 grad(E)=25.758 E(BOND)=1770.984 E(ANGL)=1361.729 | | E(DIHE)=2870.071 E(IMPR)=265.344 E(VDW )=856.857 E(ELEC)=-22795.339 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=60.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10764.564 E(kin)=4803.750 temperature=275.294 | | Etotal =-15568.314 grad(E)=25.695 E(BOND)=1789.256 E(ANGL)=1343.218 | | E(DIHE)=2871.474 E(IMPR)=280.276 E(VDW )=865.267 E(ELEC)=-22803.860 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=71.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.380 E(kin)=23.112 temperature=1.325 | | Etotal =27.763 grad(E)=0.143 E(BOND)=22.989 E(ANGL)=24.786 | | E(DIHE)=8.511 E(IMPR)=10.937 E(VDW )=40.938 E(ELEC)=45.974 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=6.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10649.971 E(kin)=4817.627 temperature=276.089 | | Etotal =-15467.598 grad(E)=25.881 E(BOND)=1806.833 E(ANGL)=1355.422 | | E(DIHE)=2876.584 E(IMPR)=278.725 E(VDW )=906.004 E(ELEC)=-22779.275 | | E(HARM)=0.000 E(CDIH)=13.707 E(NCS )=0.000 E(NOE )=74.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.644 E(kin)=37.182 temperature=2.131 | | Etotal =127.201 grad(E)=0.252 E(BOND)=35.438 E(ANGL)=32.061 | | E(DIHE)=9.627 E(IMPR)=16.173 E(VDW )=50.411 E(ELEC)=68.583 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=5.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.04200 0.02787 -0.00222 ang. mom. [amu A/ps] :-203016.91667 79192.65628 261121.15115 kin. ener. [Kcal/mol] : 0.89027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11059.509 E(kin)=4435.469 temperature=254.189 | | Etotal =-15494.979 grad(E)=26.096 E(BOND)=1741.472 E(ANGL)=1405.498 | | E(DIHE)=2870.071 E(IMPR)=351.626 E(VDW )=856.857 E(ELEC)=-22795.339 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=60.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11632.836 E(kin)=4374.669 temperature=250.704 | | Etotal =-16007.505 grad(E)=25.109 E(BOND)=1692.865 E(ANGL)=1240.349 | | E(DIHE)=2883.632 E(IMPR)=264.453 E(VDW )=953.355 E(ELEC)=-23126.753 | | E(HARM)=0.000 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=69.887 | | 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)=-11434.899 E(kin)=4431.248 temperature=253.947 | | Etotal =-15866.147 grad(E)=25.134 E(BOND)=1724.794 E(ANGL)=1280.589 | | E(DIHE)=2878.776 E(IMPR)=279.954 E(VDW )=854.967 E(ELEC)=-22967.454 | | E(HARM)=0.000 E(CDIH)=12.402 E(NCS )=0.000 E(NOE )=69.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.803 E(kin)=43.665 temperature=2.502 | | Etotal =136.753 grad(E)=0.295 E(BOND)=30.827 E(ANGL)=39.365 | | E(DIHE)=7.561 E(IMPR)=16.378 E(VDW )=44.608 E(ELEC)=119.909 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=6.976 | | 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 761963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11714.648 E(kin)=4388.762 temperature=251.512 | | Etotal =-16103.409 grad(E)=24.898 E(BOND)=1661.329 E(ANGL)=1213.967 | | E(DIHE)=2860.508 E(IMPR)=293.087 E(VDW )=983.581 E(ELEC)=-23209.423 | | E(HARM)=0.000 E(CDIH)=15.437 E(NCS )=0.000 E(NOE )=78.104 | | 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)=-11691.186 E(kin)=4372.588 temperature=250.585 | | Etotal =-16063.774 grad(E)=24.816 E(BOND)=1706.021 E(ANGL)=1249.759 | | E(DIHE)=2878.604 E(IMPR)=264.496 E(VDW )=987.599 E(ELEC)=-23238.514 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=75.693 | | 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)=24.333 E(kin)=27.373 temperature=1.569 | | Etotal =32.046 grad(E)=0.199 E(BOND)=29.751 E(ANGL)=23.755 | | E(DIHE)=8.378 E(IMPR)=7.843 E(VDW )=26.578 E(ELEC)=35.644 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=3.805 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11563.043 E(kin)=4401.918 temperature=252.266 | | Etotal =-15964.960 grad(E)=24.975 E(BOND)=1715.407 E(ANGL)=1265.174 | | E(DIHE)=2878.690 E(IMPR)=272.225 E(VDW )=921.283 E(ELEC)=-23102.984 | | E(HARM)=0.000 E(CDIH)=12.486 E(NCS )=0.000 E(NOE )=72.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.928 E(kin)=46.778 temperature=2.681 | | Etotal =140.101 grad(E)=0.298 E(BOND)=31.715 E(ANGL)=35.980 | | E(DIHE)=7.980 E(IMPR)=14.987 E(VDW )=75.802 E(ELEC)=161.842 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=6.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11843.363 E(kin)=4370.658 temperature=250.474 | | Etotal =-16214.021 grad(E)=24.877 E(BOND)=1660.929 E(ANGL)=1223.525 | | E(DIHE)=2882.089 E(IMPR)=266.660 E(VDW )=1009.560 E(ELEC)=-23341.200 | | E(HARM)=0.000 E(CDIH)=16.483 E(NCS )=0.000 E(NOE )=67.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11760.960 E(kin)=4377.919 temperature=250.890 | | Etotal =-16138.880 grad(E)=24.743 E(BOND)=1702.127 E(ANGL)=1239.290 | | E(DIHE)=2869.949 E(IMPR)=265.440 E(VDW )=985.692 E(ELEC)=-23292.023 | | E(HARM)=0.000 E(CDIH)=12.916 E(NCS )=0.000 E(NOE )=77.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.369 E(kin)=24.202 temperature=1.387 | | Etotal =47.797 grad(E)=0.181 E(BOND)=29.939 E(ANGL)=28.314 | | E(DIHE)=8.032 E(IMPR)=13.496 E(VDW )=13.901 E(ELEC)=35.916 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=4.463 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11629.015 E(kin)=4393.918 temperature=251.807 | | Etotal =-16022.933 grad(E)=24.898 E(BOND)=1710.981 E(ANGL)=1256.546 | | E(DIHE)=2875.776 E(IMPR)=269.963 E(VDW )=942.753 E(ELEC)=-23165.997 | | E(HARM)=0.000 E(CDIH)=12.629 E(NCS )=0.000 E(NOE )=74.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.983 E(kin)=42.214 temperature=2.419 | | Etotal =143.418 grad(E)=0.286 E(BOND)=31.757 E(ANGL)=35.765 | | E(DIHE)=8.997 E(IMPR)=14.855 E(VDW )=69.404 E(ELEC)=160.727 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=6.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11968.418 E(kin)=4326.373 temperature=247.936 | | Etotal =-16294.790 grad(E)=24.533 E(BOND)=1711.139 E(ANGL)=1230.368 | | E(DIHE)=2873.754 E(IMPR)=262.676 E(VDW )=1107.697 E(ELEC)=-23582.303 | | E(HARM)=0.000 E(CDIH)=13.120 E(NCS )=0.000 E(NOE )=88.760 | | 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)=-11908.467 E(kin)=4376.380 temperature=250.802 | | Etotal =-16284.847 grad(E)=24.513 E(BOND)=1692.551 E(ANGL)=1231.145 | | E(DIHE)=2876.073 E(IMPR)=266.131 E(VDW )=1040.101 E(ELEC)=-23478.002 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=73.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.204 E(kin)=24.949 temperature=1.430 | | Etotal =47.144 grad(E)=0.189 E(BOND)=29.188 E(ANGL)=25.587 | | E(DIHE)=5.432 E(IMPR)=12.298 E(VDW )=36.184 E(ELEC)=73.392 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=6.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11698.878 E(kin)=4389.534 temperature=251.556 | | Etotal =-16088.412 grad(E)=24.802 E(BOND)=1706.373 E(ANGL)=1250.196 | | E(DIHE)=2875.851 E(IMPR)=269.005 E(VDW )=967.090 E(ELEC)=-23243.998 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=74.252 | | 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 200 steps ----------------------- | E(kin)+E(total)=193.727 E(kin)=39.368 temperature=2.256 | | Etotal =169.837 grad(E)=0.313 E(BOND)=32.141 E(ANGL)=35.271 | | E(DIHE)=8.252 E(IMPR)=14.355 E(VDW )=75.610 E(ELEC)=197.418 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=6.213 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.02431 -0.02570 -0.01035 ang. mom. [amu A/ps] : 301590.87778 294760.93316 35186.24569 kin. ener. [Kcal/mol] : 0.47524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12313.108 E(kin)=3888.951 temperature=222.869 | | Etotal =-16202.059 grad(E)=25.018 E(BOND)=1683.119 E(ANGL)=1271.018 | | E(DIHE)=2873.754 E(IMPR)=342.778 E(VDW )=1107.697 E(ELEC)=-23582.303 | | E(HARM)=0.000 E(CDIH)=13.120 E(NCS )=0.000 E(NOE )=88.760 | | 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 770552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12760.231 E(kin)=3963.830 temperature=227.160 | | Etotal =-16724.061 grad(E)=23.872 E(BOND)=1598.674 E(ANGL)=1139.722 | | E(DIHE)=2879.181 E(IMPR)=269.057 E(VDW )=1106.187 E(ELEC)=-23804.100 | | E(HARM)=0.000 E(CDIH)=11.204 E(NCS )=0.000 E(NOE )=76.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12576.430 E(kin)=3982.163 temperature=228.210 | | Etotal =-16558.593 grad(E)=24.205 E(BOND)=1646.133 E(ANGL)=1181.494 | | E(DIHE)=2877.695 E(IMPR)=269.866 E(VDW )=1071.250 E(ELEC)=-23693.940 | | E(HARM)=0.000 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=73.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.569 E(kin)=34.291 temperature=1.965 | | Etotal =120.795 grad(E)=0.239 E(BOND)=27.918 E(ANGL)=32.687 | | E(DIHE)=5.280 E(IMPR)=16.007 E(VDW )=29.134 E(ELEC)=64.805 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=7.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12849.806 E(kin)=3917.393 temperature=224.499 | | Etotal =-16767.199 grad(E)=23.694 E(BOND)=1611.801 E(ANGL)=1136.580 | | E(DIHE)=2857.975 E(IMPR)=247.220 E(VDW )=1162.309 E(ELEC)=-23882.995 | | E(HARM)=0.000 E(CDIH)=18.428 E(NCS )=0.000 E(NOE )=81.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12810.002 E(kin)=3935.716 temperature=225.549 | | Etotal =-16745.718 grad(E)=23.828 E(BOND)=1621.156 E(ANGL)=1138.823 | | E(DIHE)=2876.262 E(IMPR)=256.417 E(VDW )=1112.379 E(ELEC)=-23834.784 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=74.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.402 E(kin)=20.139 temperature=1.154 | | Etotal =34.796 grad(E)=0.143 E(BOND)=31.095 E(ANGL)=17.300 | | E(DIHE)=10.143 E(IMPR)=9.125 E(VDW )=21.511 E(ELEC)=35.397 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=4.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12693.216 E(kin)=3958.940 temperature=226.880 | | Etotal =-16652.155 grad(E)=24.016 E(BOND)=1633.645 E(ANGL)=1160.159 | | E(DIHE)=2876.978 E(IMPR)=263.141 E(VDW )=1091.815 E(ELEC)=-23764.362 | | E(HARM)=0.000 E(CDIH)=12.793 E(NCS )=0.000 E(NOE )=73.677 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.058 E(kin)=36.470 temperature=2.090 | | Etotal =129.055 grad(E)=0.273 E(BOND)=32.080 E(ANGL)=33.750 | | E(DIHE)=8.117 E(IMPR)=14.662 E(VDW )=32.843 E(ELEC)=87.667 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12825.270 E(kin)=3938.753 temperature=225.723 | | Etotal =-16764.023 grad(E)=23.879 E(BOND)=1622.821 E(ANGL)=1142.267 | | E(DIHE)=2888.332 E(IMPR)=252.698 E(VDW )=1058.960 E(ELEC)=-23811.013 | | E(HARM)=0.000 E(CDIH)=14.404 E(NCS )=0.000 E(NOE )=67.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12834.734 E(kin)=3924.039 temperature=224.879 | | Etotal =-16758.773 grad(E)=23.768 E(BOND)=1619.278 E(ANGL)=1151.346 | | E(DIHE)=2870.212 E(IMPR)=257.281 E(VDW )=1110.172 E(ELEC)=-23851.867 | | E(HARM)=0.000 E(CDIH)=12.361 E(NCS )=0.000 E(NOE )=72.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.410 E(kin)=22.950 temperature=1.315 | | Etotal =25.297 grad(E)=0.168 E(BOND)=25.024 E(ANGL)=16.021 | | E(DIHE)=10.347 E(IMPR)=7.665 E(VDW )=48.123 E(ELEC)=56.845 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=6.017 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12740.389 E(kin)=3947.306 temperature=226.213 | | Etotal =-16687.695 grad(E)=23.933 E(BOND)=1628.856 E(ANGL)=1157.221 | | E(DIHE)=2874.723 E(IMPR)=261.188 E(VDW )=1097.934 E(ELEC)=-23793.531 | | E(HARM)=0.000 E(CDIH)=12.649 E(NCS )=0.000 E(NOE )=73.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.907 E(kin)=36.510 temperature=2.092 | | Etotal =117.655 grad(E)=0.270 E(BOND)=30.671 E(ANGL)=29.363 | | E(DIHE)=9.476 E(IMPR)=13.058 E(VDW )=39.572 E(ELEC)=88.895 | | E(HARM)=0.000 E(CDIH)=3.564 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 773923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12848.105 E(kin)=3918.317 temperature=224.552 | | Etotal =-16766.422 grad(E)=23.861 E(BOND)=1637.697 E(ANGL)=1138.667 | | E(DIHE)=2860.296 E(IMPR)=237.605 E(VDW )=1137.919 E(ELEC)=-23876.141 | | E(HARM)=0.000 E(CDIH)=17.189 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12850.469 E(kin)=3928.309 temperature=225.124 | | Etotal =-16778.778 grad(E)=23.765 E(BOND)=1623.502 E(ANGL)=1146.712 | | E(DIHE)=2873.129 E(IMPR)=248.845 E(VDW )=1104.415 E(ELEC)=-23861.896 | | E(HARM)=0.000 E(CDIH)=14.342 E(NCS )=0.000 E(NOE )=72.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.533 E(kin)=17.104 temperature=0.980 | | Etotal =17.948 grad(E)=0.148 E(BOND)=28.740 E(ANGL)=17.922 | | E(DIHE)=10.703 E(IMPR)=7.277 E(VDW )=22.299 E(ELEC)=24.504 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12767.909 E(kin)=3942.557 temperature=225.941 | | Etotal =-16710.466 grad(E)=23.891 E(BOND)=1627.517 E(ANGL)=1154.594 | | E(DIHE)=2874.325 E(IMPR)=258.102 E(VDW )=1099.554 E(ELEC)=-23810.622 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=72.992 | | 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)=131.920 E(kin)=33.771 temperature=1.935 | | Etotal =109.627 grad(E)=0.256 E(BOND)=30.288 E(ANGL)=27.343 | | E(DIHE)=9.821 E(IMPR)=13.027 E(VDW )=36.147 E(ELEC)=83.386 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=5.687 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.01682 0.01322 0.02344 ang. mom. [amu A/ps] :-142917.21820-141258.80670-133587.66675 kin. ener. [Kcal/mol] : 0.35232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13235.846 E(kin)=3500.162 temperature=200.588 | | Etotal =-16736.008 grad(E)=23.944 E(BOND)=1613.021 E(ANGL)=1175.742 | | E(DIHE)=2860.296 E(IMPR)=255.620 E(VDW )=1137.919 E(ELEC)=-23876.141 | | E(HARM)=0.000 E(CDIH)=17.189 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 | ------------------------------------------------------------------------------- NBONDS: found 776731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13731.140 E(kin)=3486.375 temperature=199.798 | | Etotal =-17217.515 grad(E)=23.125 E(BOND)=1517.660 E(ANGL)=1046.725 | | E(DIHE)=2888.508 E(IMPR)=237.371 E(VDW )=1070.952 E(ELEC)=-24067.105 | | E(HARM)=0.000 E(CDIH)=14.561 E(NCS )=0.000 E(NOE )=73.813 | | 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)=-13559.102 E(kin)=3550.609 temperature=203.479 | | Etotal =-17109.711 grad(E)=22.947 E(BOND)=1530.502 E(ANGL)=1083.876 | | E(DIHE)=2866.125 E(IMPR)=237.201 E(VDW )=1076.777 E(ELEC)=-23993.139 | | E(HARM)=0.000 E(CDIH)=14.994 E(NCS )=0.000 E(NOE )=73.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.562 E(kin)=41.726 temperature=2.391 | | Etotal =125.209 grad(E)=0.372 E(BOND)=25.867 E(ANGL)=35.249 | | E(DIHE)=12.334 E(IMPR)=9.230 E(VDW )=26.830 E(ELEC)=61.220 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=3.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13914.139 E(kin)=3484.983 temperature=199.718 | | Etotal =-17399.122 grad(E)=22.522 E(BOND)=1501.670 E(ANGL)=1063.470 | | E(DIHE)=2868.159 E(IMPR)=223.279 E(VDW )=1234.557 E(ELEC)=-24378.675 | | E(HARM)=0.000 E(CDIH)=13.243 E(NCS )=0.000 E(NOE )=75.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13834.319 E(kin)=3511.787 temperature=201.254 | | Etotal =-17346.106 grad(E)=22.507 E(BOND)=1507.074 E(ANGL)=1041.831 | | E(DIHE)=2881.531 E(IMPR)=230.760 E(VDW )=1186.673 E(ELEC)=-24279.301 | | E(HARM)=0.000 E(CDIH)=13.624 E(NCS )=0.000 E(NOE )=71.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.038 E(kin)=25.724 temperature=1.474 | | Etotal =56.067 grad(E)=0.322 E(BOND)=27.052 E(ANGL)=21.743 | | E(DIHE)=7.259 E(IMPR)=9.213 E(VDW )=45.063 E(ELEC)=82.479 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=3.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13696.710 E(kin)=3531.198 temperature=202.366 | | Etotal =-17227.908 grad(E)=22.727 E(BOND)=1518.788 E(ANGL)=1062.853 | | E(DIHE)=2873.828 E(IMPR)=233.981 E(VDW )=1131.725 E(ELEC)=-24136.220 | | E(HARM)=0.000 E(CDIH)=14.309 E(NCS )=0.000 E(NOE )=72.827 | | 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 100 steps ----------------------- | E(kin)+E(total)=179.257 E(kin)=39.726 temperature=2.277 | | Etotal =152.908 grad(E)=0.412 E(BOND)=28.943 E(ANGL)=36.050 | | E(DIHE)=12.718 E(IMPR)=9.768 E(VDW )=66.292 E(ELEC)=160.460 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=3.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13957.062 E(kin)=3517.133 temperature=201.560 | | Etotal =-17474.196 grad(E)=22.111 E(BOND)=1476.690 E(ANGL)=1031.863 | | E(DIHE)=2861.776 E(IMPR)=235.027 E(VDW )=1249.926 E(ELEC)=-24420.049 | | E(HARM)=0.000 E(CDIH)=15.797 E(NCS )=0.000 E(NOE )=74.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13939.372 E(kin)=3495.020 temperature=200.293 | | Etotal =-17434.393 grad(E)=22.345 E(BOND)=1498.817 E(ANGL)=1035.547 | | E(DIHE)=2868.385 E(IMPR)=229.771 E(VDW )=1233.617 E(ELEC)=-24388.273 | | E(HARM)=0.000 E(CDIH)=11.756 E(NCS )=0.000 E(NOE )=75.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.399 E(kin)=23.313 temperature=1.336 | | Etotal =29.200 grad(E)=0.275 E(BOND)=21.496 E(ANGL)=17.427 | | E(DIHE)=5.085 E(IMPR)=5.850 E(VDW )=14.992 E(ELEC)=25.262 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=3.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13777.598 E(kin)=3519.139 temperature=201.675 | | Etotal =-17296.736 grad(E)=22.600 E(BOND)=1512.131 E(ANGL)=1053.751 | | E(DIHE)=2872.014 E(IMPR)=232.577 E(VDW )=1165.689 E(ELEC)=-24220.238 | | E(HARM)=0.000 E(CDIH)=13.458 E(NCS )=0.000 E(NOE )=73.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.034 E(kin)=39.040 temperature=2.237 | | Etotal =159.205 grad(E)=0.413 E(BOND)=28.304 E(ANGL)=33.665 | | E(DIHE)=11.092 E(IMPR)=8.886 E(VDW )=72.882 E(ELEC)=177.470 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=3.932 | | 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 781767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13988.054 E(kin)=3511.497 temperature=201.237 | | Etotal =-17499.551 grad(E)=22.078 E(BOND)=1474.211 E(ANGL)=1047.444 | | E(DIHE)=2852.236 E(IMPR)=229.658 E(VDW )=1259.279 E(ELEC)=-24454.389 | | E(HARM)=0.000 E(CDIH)=16.141 E(NCS )=0.000 E(NOE )=75.869 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13978.815 E(kin)=3493.923 temperature=200.230 | | Etotal =-17472.738 grad(E)=22.274 E(BOND)=1495.239 E(ANGL)=1035.428 | | E(DIHE)=2857.148 E(IMPR)=226.866 E(VDW )=1249.981 E(ELEC)=-24423.630 | | E(HARM)=0.000 E(CDIH)=14.125 E(NCS )=0.000 E(NOE )=72.104 | | 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)=6.005 E(kin)=19.120 temperature=1.096 | | Etotal =18.350 grad(E)=0.175 E(BOND)=22.658 E(ANGL)=20.024 | | E(DIHE)=3.895 E(IMPR)=7.072 E(VDW )=34.163 E(ELEC)=41.966 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13827.902 E(kin)=3512.835 temperature=201.314 | | Etotal =-17340.737 grad(E)=22.518 E(BOND)=1507.908 E(ANGL)=1049.171 | | E(DIHE)=2868.297 E(IMPR)=231.150 E(VDW )=1186.762 E(ELEC)=-24271.086 | | E(HARM)=0.000 E(CDIH)=13.625 E(NCS )=0.000 E(NOE )=73.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.186 E(kin)=36.793 temperature=2.109 | | Etotal =157.803 grad(E)=0.394 E(BOND)=27.976 E(ANGL)=31.830 | | E(DIHE)=11.726 E(IMPR)=8.822 E(VDW )=74.885 E(ELEC)=178.378 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=4.380 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.02951 0.00203 0.00893 ang. mom. [amu A/ps] : 34449.86755 -28003.41530-126178.11845 kin. ener. [Kcal/mol] : 0.33388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14425.290 E(kin)=3047.878 temperature=174.668 | | Etotal =-17473.168 grad(E)=22.169 E(BOND)=1453.299 E(ANGL)=1083.870 | | E(DIHE)=2852.236 E(IMPR)=240.527 E(VDW )=1259.279 E(ELEC)=-24454.389 | | E(HARM)=0.000 E(CDIH)=16.141 E(NCS )=0.000 E(NOE )=75.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14827.625 E(kin)=3052.464 temperature=174.931 | | Etotal =-17880.089 grad(E)=21.198 E(BOND)=1414.430 E(ANGL)=935.336 | | E(DIHE)=2856.442 E(IMPR)=219.205 E(VDW )=1261.832 E(ELEC)=-24640.981 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=63.583 | | 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)=-14677.255 E(kin)=3102.746 temperature=177.813 | | Etotal =-17780.001 grad(E)=21.279 E(BOND)=1413.984 E(ANGL)=966.193 | | E(DIHE)=2858.573 E(IMPR)=214.020 E(VDW )=1218.645 E(ELEC)=-24535.717 | | E(HARM)=0.000 E(CDIH)=13.026 E(NCS )=0.000 E(NOE )=71.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.903 E(kin)=30.626 temperature=1.755 | | Etotal =110.547 grad(E)=0.266 E(BOND)=26.342 E(ANGL)=28.631 | | E(DIHE)=4.998 E(IMPR)=7.779 E(VDW )=28.213 E(ELEC)=65.800 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14930.765 E(kin)=3046.529 temperature=174.591 | | Etotal =-17977.294 grad(E)=20.929 E(BOND)=1388.890 E(ANGL)=929.689 | | E(DIHE)=2873.672 E(IMPR)=202.309 E(VDW )=1298.389 E(ELEC)=-24758.104 | | E(HARM)=0.000 E(CDIH)=12.706 E(NCS )=0.000 E(NOE )=75.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14884.390 E(kin)=3065.809 temperature=175.696 | | Etotal =-17950.200 grad(E)=20.942 E(BOND)=1403.447 E(ANGL)=924.827 | | E(DIHE)=2873.310 E(IMPR)=203.901 E(VDW )=1253.752 E(ELEC)=-24697.152 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=74.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.789 E(kin)=18.150 temperature=1.040 | | Etotal =40.293 grad(E)=0.137 E(BOND)=20.342 E(ANGL)=16.022 | | E(DIHE)=5.922 E(IMPR)=6.652 E(VDW )=21.111 E(ELEC)=46.147 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=4.898 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14780.822 E(kin)=3084.278 temperature=176.754 | | Etotal =-17865.100 grad(E)=21.110 E(BOND)=1408.716 E(ANGL)=945.510 | | E(DIHE)=2865.941 E(IMPR)=208.960 E(VDW )=1236.199 E(ELEC)=-24616.434 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=72.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.124 E(kin)=31.221 temperature=1.789 | | Etotal =119.013 grad(E)=0.271 E(BOND)=24.117 E(ANGL)=31.081 | | E(DIHE)=9.182 E(IMPR)=8.830 E(VDW )=30.479 E(ELEC)=98.716 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14956.310 E(kin)=3064.679 temperature=175.631 | | Etotal =-18020.989 grad(E)=20.804 E(BOND)=1393.828 E(ANGL)=890.198 | | E(DIHE)=2867.594 E(IMPR)=207.956 E(VDW )=1337.183 E(ELEC)=-24804.058 | | E(HARM)=0.000 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=77.376 | | 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)=-14950.958 E(kin)=3057.422 temperature=175.215 | | Etotal =-18008.379 grad(E)=20.851 E(BOND)=1395.612 E(ANGL)=929.759 | | E(DIHE)=2867.556 E(IMPR)=204.901 E(VDW )=1302.649 E(ELEC)=-24794.283 | | E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=73.116 | | 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)=12.043 E(kin)=17.235 temperature=0.988 | | Etotal =18.656 grad(E)=0.116 E(BOND)=20.637 E(ANGL)=17.179 | | E(DIHE)=6.525 E(IMPR)=6.195 E(VDW )=17.629 E(ELEC)=21.184 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=1.967 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14837.534 E(kin)=3075.326 temperature=176.241 | | Etotal =-17912.860 grad(E)=21.024 E(BOND)=1404.348 E(ANGL)=940.260 | | E(DIHE)=2866.479 E(IMPR)=207.607 E(VDW )=1258.349 E(ELEC)=-24675.717 | | E(HARM)=0.000 E(CDIH)=12.957 E(NCS )=0.000 E(NOE )=72.858 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.564 E(kin)=30.152 temperature=1.728 | | Etotal =118.830 grad(E)=0.261 E(BOND)=23.830 E(ANGL)=28.240 | | E(DIHE)=8.425 E(IMPR)=8.273 E(VDW )=41.282 E(ELEC)=116.941 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14987.299 E(kin)=3055.322 temperature=175.095 | | Etotal =-18042.622 grad(E)=20.718 E(BOND)=1402.774 E(ANGL)=936.314 | | E(DIHE)=2859.819 E(IMPR)=206.274 E(VDW )=1323.182 E(ELEC)=-24851.454 | | E(HARM)=0.000 E(CDIH)=11.526 E(NCS )=0.000 E(NOE )=68.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14955.121 E(kin)=3056.989 temperature=175.190 | | Etotal =-18012.110 grad(E)=20.829 E(BOND)=1400.467 E(ANGL)=936.005 | | E(DIHE)=2860.263 E(IMPR)=209.727 E(VDW )=1333.854 E(ELEC)=-24834.615 | | E(HARM)=0.000 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=69.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.219 E(kin)=19.544 temperature=1.120 | | Etotal =24.461 grad(E)=0.148 E(BOND)=16.427 E(ANGL)=21.426 | | E(DIHE)=6.974 E(IMPR)=5.689 E(VDW )=14.388 E(ELEC)=16.983 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=5.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14866.931 E(kin)=3070.742 temperature=175.979 | | Etotal =-17937.673 grad(E)=20.975 E(BOND)=1403.377 E(ANGL)=939.196 | | E(DIHE)=2864.925 E(IMPR)=208.137 E(VDW )=1277.225 E(ELEC)=-24715.442 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=72.116 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.093 E(kin)=28.990 temperature=1.661 | | Etotal =112.192 grad(E)=0.253 E(BOND)=22.275 E(ANGL)=26.764 | | E(DIHE)=8.523 E(IMPR)=7.763 E(VDW )=48.978 E(ELEC)=122.730 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=4.764 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.01621 0.02279 -0.00234 ang. mom. [amu A/ps] : -23803.15041 20275.10810 65659.54647 kin. ener. [Kcal/mol] : 0.27551 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15324.385 E(kin)=2687.085 temperature=153.992 | | Etotal =-18011.470 grad(E)=20.863 E(BOND)=1391.965 E(ANGL)=970.221 | | E(DIHE)=2859.819 E(IMPR)=214.327 E(VDW )=1323.182 E(ELEC)=-24851.454 | | E(HARM)=0.000 E(CDIH)=11.526 E(NCS )=0.000 E(NOE )=68.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15815.080 E(kin)=2657.342 temperature=152.287 | | Etotal =-18472.422 grad(E)=19.405 E(BOND)=1310.587 E(ANGL)=819.050 | | E(DIHE)=2863.089 E(IMPR)=199.614 E(VDW )=1350.663 E(ELEC)=-25102.922 | | E(HARM)=0.000 E(CDIH)=11.652 E(NCS )=0.000 E(NOE )=75.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15633.309 E(kin)=2676.364 temperature=153.377 | | Etotal =-18309.674 grad(E)=19.865 E(BOND)=1328.898 E(ANGL)=872.770 | | E(DIHE)=2862.662 E(IMPR)=195.881 E(VDW )=1290.802 E(ELEC)=-24943.166 | | E(HARM)=0.000 E(CDIH)=11.587 E(NCS )=0.000 E(NOE )=70.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.896 E(kin)=30.896 temperature=1.771 | | Etotal =116.853 grad(E)=0.300 E(BOND)=31.630 E(ANGL)=33.219 | | E(DIHE)=4.747 E(IMPR)=6.671 E(VDW )=34.143 E(ELEC)=92.422 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15958.350 E(kin)=2626.499 temperature=150.520 | | Etotal =-18584.849 grad(E)=19.116 E(BOND)=1277.707 E(ANGL)=840.939 | | E(DIHE)=2868.396 E(IMPR)=177.369 E(VDW )=1359.893 E(ELEC)=-25187.922 | | E(HARM)=0.000 E(CDIH)=12.362 E(NCS )=0.000 E(NOE )=66.406 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15892.949 E(kin)=2633.955 temperature=150.947 | | Etotal =-18526.903 grad(E)=19.408 E(BOND)=1299.264 E(ANGL)=842.668 | | E(DIHE)=2861.976 E(IMPR)=193.872 E(VDW )=1357.709 E(ELEC)=-25165.280 | | E(HARM)=0.000 E(CDIH)=11.781 E(NCS )=0.000 E(NOE )=71.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.996 E(kin)=12.567 temperature=0.720 | | Etotal =41.429 grad(E)=0.169 E(BOND)=32.012 E(ANGL)=11.003 | | E(DIHE)=6.431 E(IMPR)=6.042 E(VDW )=19.778 E(ELEC)=42.340 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=3.168 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15763.129 E(kin)=2655.159 temperature=152.162 | | Etotal =-18418.288 grad(E)=19.636 E(BOND)=1314.081 E(ANGL)=857.719 | | E(DIHE)=2862.319 E(IMPR)=194.876 E(VDW )=1324.256 E(ELEC)=-25054.223 | | E(HARM)=0.000 E(CDIH)=11.684 E(NCS )=0.000 E(NOE )=70.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.740 E(kin)=31.716 temperature=1.818 | | Etotal =139.580 grad(E)=0.334 E(BOND)=35.102 E(ANGL)=28.962 | | E(DIHE)=5.662 E(IMPR)=6.443 E(VDW )=43.561 E(ELEC)=132.291 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=2.966 | | 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 789183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15961.926 E(kin)=2629.686 temperature=150.702 | | Etotal =-18591.612 grad(E)=19.323 E(BOND)=1290.827 E(ANGL)=823.531 | | E(DIHE)=2866.514 E(IMPR)=188.079 E(VDW )=1421.166 E(ELEC)=-25272.197 | | E(HARM)=0.000 E(CDIH)=15.581 E(NCS )=0.000 E(NOE )=74.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15975.191 E(kin)=2618.456 temperature=150.059 | | Etotal =-18593.648 grad(E)=19.254 E(BOND)=1300.382 E(ANGL)=825.899 | | E(DIHE)=2863.133 E(IMPR)=189.242 E(VDW )=1398.257 E(ELEC)=-25253.040 | | E(HARM)=0.000 E(CDIH)=12.035 E(NCS )=0.000 E(NOE )=70.445 | | 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)=11.752 E(kin)=16.602 temperature=0.951 | | Etotal =18.905 grad(E)=0.170 E(BOND)=29.178 E(ANGL)=11.396 | | E(DIHE)=4.803 E(IMPR)=6.917 E(VDW )=27.897 E(ELEC)=40.154 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=2.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15833.816 E(kin)=2642.925 temperature=151.461 | | Etotal =-18476.741 grad(E)=19.509 E(BOND)=1309.515 E(ANGL)=847.112 | | E(DIHE)=2862.590 E(IMPR)=192.998 E(VDW )=1348.923 E(ELEC)=-25120.495 | | E(HARM)=0.000 E(CDIH)=11.801 E(NCS )=0.000 E(NOE )=70.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.039 E(kin)=32.586 temperature=1.867 | | Etotal =141.213 grad(E)=0.341 E(BOND)=33.866 E(ANGL)=28.767 | | E(DIHE)=5.405 E(IMPR)=7.119 E(VDW )=52.358 E(ELEC)=144.875 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=2.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15963.837 E(kin)=2628.535 temperature=150.636 | | Etotal =-18592.372 grad(E)=19.329 E(BOND)=1297.078 E(ANGL)=855.623 | | E(DIHE)=2861.623 E(IMPR)=185.807 E(VDW )=1416.190 E(ELEC)=-25289.836 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=69.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15963.107 E(kin)=2617.725 temperature=150.017 | | Etotal =-18580.832 grad(E)=19.268 E(BOND)=1310.349 E(ANGL)=842.512 | | E(DIHE)=2860.686 E(IMPR)=184.480 E(VDW )=1413.183 E(ELEC)=-25277.957 | | E(HARM)=0.000 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=73.601 | | 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)=4.301 E(kin)=11.744 temperature=0.673 | | Etotal =12.324 grad(E)=0.134 E(BOND)=34.538 E(ANGL)=15.511 | | E(DIHE)=5.204 E(IMPR)=9.092 E(VDW )=22.842 E(ELEC)=39.423 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=2.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15866.139 E(kin)=2636.625 temperature=151.100 | | Etotal =-18502.764 grad(E)=19.449 E(BOND)=1309.723 E(ANGL)=845.962 | | E(DIHE)=2862.114 E(IMPR)=190.869 E(VDW )=1364.988 E(ELEC)=-25159.861 | | E(HARM)=0.000 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=71.511 | | 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)=156.747 E(kin)=30.821 temperature=1.766 | | Etotal =130.481 grad(E)=0.320 E(BOND)=34.037 E(ANGL)=26.168 | | E(DIHE)=5.418 E(IMPR)=8.501 E(VDW )=54.413 E(ELEC)=144.149 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=3.090 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.02194 0.02267 0.01838 ang. mom. [amu A/ps] :-200680.48188 -92252.52022 108247.17219 kin. ener. [Kcal/mol] : 0.46621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16377.358 E(kin)=2175.642 temperature=124.682 | | Etotal =-18553.000 grad(E)=19.544 E(BOND)=1297.078 E(ANGL)=888.477 | | E(DIHE)=2861.623 E(IMPR)=192.325 E(VDW )=1416.190 E(ELEC)=-25289.836 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=69.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16866.563 E(kin)=2214.884 temperature=126.931 | | Etotal =-19081.447 grad(E)=17.643 E(BOND)=1192.597 E(ANGL)=724.191 | | E(DIHE)=2855.375 E(IMPR)=177.352 E(VDW )=1422.846 E(ELEC)=-25533.974 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=67.870 | | 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)=-16667.002 E(kin)=2241.245 temperature=128.442 | | Etotal =-18908.246 grad(E)=18.125 E(BOND)=1229.438 E(ANGL)=765.516 | | E(DIHE)=2854.658 E(IMPR)=177.579 E(VDW )=1419.300 E(ELEC)=-25439.243 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=73.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.820 E(kin)=30.392 temperature=1.742 | | Etotal =135.326 grad(E)=0.412 E(BOND)=32.464 E(ANGL)=36.187 | | E(DIHE)=2.953 E(IMPR)=5.266 E(VDW )=23.618 E(ELEC)=61.949 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=2.757 | | 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 792807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16931.229 E(kin)=2179.872 temperature=124.924 | | Etotal =-19111.100 grad(E)=17.550 E(BOND)=1184.391 E(ANGL)=726.684 | | E(DIHE)=2861.488 E(IMPR)=171.812 E(VDW )=1543.508 E(ELEC)=-25678.153 | | E(HARM)=0.000 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=69.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16901.457 E(kin)=2187.979 temperature=125.389 | | Etotal =-19089.436 grad(E)=17.679 E(BOND)=1207.797 E(ANGL)=737.478 | | E(DIHE)=2859.347 E(IMPR)=169.406 E(VDW )=1495.866 E(ELEC)=-25640.924 | | E(HARM)=0.000 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=71.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.006 E(kin)=15.742 temperature=0.902 | | Etotal =26.721 grad(E)=0.194 E(BOND)=19.135 E(ANGL)=13.637 | | E(DIHE)=5.686 E(IMPR)=6.360 E(VDW )=33.149 E(ELEC)=52.625 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=3.286 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16784.229 E(kin)=2214.612 temperature=126.915 | | Etotal =-18998.841 grad(E)=17.902 E(BOND)=1218.618 E(ANGL)=751.497 | | E(DIHE)=2857.002 E(IMPR)=173.493 E(VDW )=1457.583 E(ELEC)=-25540.084 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=72.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.716 E(kin)=35.987 temperature=2.062 | | Etotal =133.120 grad(E)=0.392 E(BOND)=28.760 E(ANGL)=30.729 | | E(DIHE)=5.101 E(IMPR)=7.127 E(VDW )=47.895 E(ELEC)=116.071 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=3.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16904.979 E(kin)=2199.920 temperature=126.073 | | Etotal =-19104.899 grad(E)=17.416 E(BOND)=1167.611 E(ANGL)=719.090 | | E(DIHE)=2856.993 E(IMPR)=164.821 E(VDW )=1414.395 E(ELEC)=-25512.817 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=73.981 | | 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)=-16916.744 E(kin)=2178.256 temperature=124.832 | | Etotal =-19095.000 grad(E)=17.636 E(BOND)=1199.925 E(ANGL)=733.771 | | E(DIHE)=2858.769 E(IMPR)=167.063 E(VDW )=1482.995 E(ELEC)=-25616.421 | | E(HARM)=0.000 E(CDIH)=10.244 E(NCS )=0.000 E(NOE )=68.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.861 E(kin)=12.897 temperature=0.739 | | Etotal =12.987 grad(E)=0.123 E(BOND)=16.917 E(ANGL)=12.214 | | E(DIHE)=3.854 E(IMPR)=5.870 E(VDW )=43.184 E(ELEC)=60.403 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16828.401 E(kin)=2202.493 temperature=126.221 | | Etotal =-19030.894 grad(E)=17.813 E(BOND)=1212.387 E(ANGL)=745.588 | | E(DIHE)=2857.591 E(IMPR)=171.349 E(VDW )=1466.054 E(ELEC)=-25565.529 | | E(HARM)=0.000 E(CDIH)=10.544 E(NCS )=0.000 E(NOE )=71.122 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.637 E(kin)=34.821 temperature=1.996 | | Etotal =118.004 grad(E)=0.351 E(BOND)=26.916 E(ANGL)=27.369 | | E(DIHE)=4.795 E(IMPR)=7.385 E(VDW )=47.900 E(ELEC)=107.204 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=3.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16899.966 E(kin)=2197.862 temperature=125.955 | | Etotal =-19097.828 grad(E)=17.700 E(BOND)=1204.549 E(ANGL)=741.741 | | E(DIHE)=2864.050 E(IMPR)=158.827 E(VDW )=1485.210 E(ELEC)=-25631.443 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=68.161 | | 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)=-16882.467 E(kin)=2181.198 temperature=125.000 | | Etotal =-19063.665 grad(E)=17.687 E(BOND)=1195.916 E(ANGL)=733.133 | | E(DIHE)=2864.284 E(IMPR)=167.271 E(VDW )=1427.986 E(ELEC)=-25533.449 | | E(HARM)=0.000 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=70.227 | | 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)=12.275 E(kin)=19.903 temperature=1.141 | | Etotal =21.315 grad(E)=0.118 E(BOND)=23.367 E(ANGL)=11.796 | | E(DIHE)=4.780 E(IMPR)=4.406 E(VDW )=39.500 E(ELEC)=50.033 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16841.918 E(kin)=2197.169 temperature=125.916 | | Etotal =-19039.087 grad(E)=17.782 E(BOND)=1208.269 E(ANGL)=742.475 | | E(DIHE)=2859.264 E(IMPR)=170.330 E(VDW )=1456.537 E(ELEC)=-25557.509 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=70.898 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.576 E(kin)=33.067 temperature=1.895 | | Etotal =103.724 grad(E)=0.314 E(BOND)=27.032 E(ANGL)=25.013 | | E(DIHE)=5.599 E(IMPR)=6.991 E(VDW )=48.812 E(ELEC)=97.151 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00159 0.02961 -0.00148 ang. mom. [amu A/ps] : 3517.34206 24982.80384 -92617.37247 kin. ener. [Kcal/mol] : 0.30834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17328.577 E(kin)=1743.706 temperature=99.929 | | Etotal =-19072.283 grad(E)=17.825 E(BOND)=1204.549 E(ANGL)=767.286 | | E(DIHE)=2864.050 E(IMPR)=158.827 E(VDW )=1485.210 E(ELEC)=-25631.443 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=68.161 | | 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 795140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17791.411 E(kin)=1779.467 temperature=101.978 | | Etotal =-19570.878 grad(E)=16.040 E(BOND)=1085.248 E(ANGL)=636.422 | | E(DIHE)=2860.053 E(IMPR)=151.067 E(VDW )=1498.591 E(ELEC)=-25889.727 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=77.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17618.260 E(kin)=1801.731 temperature=103.254 | | Etotal =-19419.991 grad(E)=16.559 E(BOND)=1121.666 E(ANGL)=671.513 | | E(DIHE)=2863.391 E(IMPR)=154.218 E(VDW )=1442.861 E(ELEC)=-25755.920 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=70.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.182 E(kin)=33.655 temperature=1.929 | | Etotal =121.427 grad(E)=0.367 E(BOND)=22.146 E(ANGL)=29.382 | | E(DIHE)=2.931 E(IMPR)=5.927 E(VDW )=31.008 E(ELEC)=94.111 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=4.348 | | 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 796238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17892.637 E(kin)=1740.582 temperature=99.750 | | Etotal =-19633.219 grad(E)=16.011 E(BOND)=1108.431 E(ANGL)=637.589 | | E(DIHE)=2851.800 E(IMPR)=154.860 E(VDW )=1617.107 E(ELEC)=-26076.964 | | E(HARM)=0.000 E(CDIH)=8.798 E(NCS )=0.000 E(NOE )=65.161 | | 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)=-17847.277 E(kin)=1756.491 temperature=100.661 | | Etotal =-19603.768 grad(E)=16.067 E(BOND)=1106.912 E(ANGL)=643.900 | | E(DIHE)=2856.673 E(IMPR)=147.132 E(VDW )=1562.994 E(ELEC)=-26001.435 | | E(HARM)=0.000 E(CDIH)=11.734 E(NCS )=0.000 E(NOE )=68.322 | | 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)=28.738 E(kin)=13.743 temperature=0.788 | | Etotal =29.805 grad(E)=0.138 E(BOND)=12.904 E(ANGL)=8.245 | | E(DIHE)=3.256 E(IMPR)=5.360 E(VDW )=38.055 E(ELEC)=59.767 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=5.346 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17732.769 E(kin)=1779.111 temperature=101.958 | | Etotal =-19511.879 grad(E)=16.313 E(BOND)=1114.289 E(ANGL)=657.706 | | E(DIHE)=2860.032 E(IMPR)=150.675 E(VDW )=1502.928 E(ELEC)=-25878.678 | | E(HARM)=0.000 E(CDIH)=11.832 E(NCS )=0.000 E(NOE )=69.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.659 E(kin)=34.240 temperature=1.962 | | Etotal =127.515 grad(E)=0.371 E(BOND)=19.568 E(ANGL)=25.617 | | E(DIHE)=4.570 E(IMPR)=6.669 E(VDW )=69.375 E(ELEC)=145.890 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17877.831 E(kin)=1765.818 temperature=101.196 | | Etotal =-19643.648 grad(E)=15.641 E(BOND)=1097.016 E(ANGL)=624.193 | | E(DIHE)=2847.712 E(IMPR)=157.212 E(VDW )=1558.841 E(ELEC)=-26013.874 | | E(HARM)=0.000 E(CDIH)=13.850 E(NCS )=0.000 E(NOE )=71.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17893.454 E(kin)=1743.268 temperature=99.903 | | Etotal =-19636.722 grad(E)=15.961 E(BOND)=1105.005 E(ANGL)=639.833 | | E(DIHE)=2850.769 E(IMPR)=153.195 E(VDW )=1583.312 E(ELEC)=-26049.940 | | E(HARM)=0.000 E(CDIH)=11.294 E(NCS )=0.000 E(NOE )=69.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.182 E(kin)=16.307 temperature=0.935 | | Etotal =17.182 grad(E)=0.149 E(BOND)=12.765 E(ANGL)=9.713 | | E(DIHE)=2.878 E(IMPR)=4.439 E(VDW )=19.453 E(ELEC)=26.421 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=1.614 | | 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)=-17786.330 E(kin)=1767.163 temperature=101.273 | | Etotal =-19553.494 grad(E)=16.196 E(BOND)=1111.194 E(ANGL)=651.749 | | E(DIHE)=2856.944 E(IMPR)=151.515 E(VDW )=1529.722 E(ELEC)=-25935.765 | | E(HARM)=0.000 E(CDIH)=11.653 E(NCS )=0.000 E(NOE )=69.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.298 E(kin)=33.996 temperature=1.948 | | Etotal =120.008 grad(E)=0.356 E(BOND)=18.131 E(ANGL)=23.237 | | E(DIHE)=5.979 E(IMPR)=6.135 E(VDW )=69.070 E(ELEC)=144.706 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=4.175 | | 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 799474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17850.427 E(kin)=1752.564 temperature=100.436 | | Etotal =-19602.991 grad(E)=15.994 E(BOND)=1122.450 E(ANGL)=670.807 | | E(DIHE)=2845.373 E(IMPR)=143.378 E(VDW )=1532.708 E(ELEC)=-25990.775 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=62.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17865.877 E(kin)=1741.586 temperature=99.807 | | Etotal =-19607.463 grad(E)=16.040 E(BOND)=1105.153 E(ANGL)=642.026 | | E(DIHE)=2844.046 E(IMPR)=154.982 E(VDW )=1557.430 E(ELEC)=-25993.310 | | E(HARM)=0.000 E(CDIH)=10.452 E(NCS )=0.000 E(NOE )=71.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.143 E(kin)=12.459 temperature=0.714 | | Etotal =14.052 grad(E)=0.137 E(BOND)=12.463 E(ANGL)=11.729 | | E(DIHE)=2.457 E(IMPR)=6.119 E(VDW )=20.048 E(ELEC)=18.420 | | E(HARM)=0.000 E(CDIH)=1.357 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 200 steps ----------------------------- | E(kin)+E(total)=-17806.217 E(kin)=1760.769 temperature=100.906 | | Etotal =-19566.986 grad(E)=16.157 E(BOND)=1109.684 E(ANGL)=649.318 | | E(DIHE)=2853.720 E(IMPR)=152.382 E(VDW )=1536.649 E(ELEC)=-25950.151 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=70.060 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.181 E(kin)=32.067 temperature=1.838 | | Etotal =106.756 grad(E)=0.323 E(BOND)=17.095 E(ANGL)=21.379 | | E(DIHE)=7.715 E(IMPR)=6.312 E(VDW )=61.826 E(ELEC)=128.104 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=4.040 | | 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] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.00558 -0.02015 0.01349 ang. mom. [amu A/ps] : 72941.52191 30494.01507 -41916.23535 kin. ener. [Kcal/mol] : 0.21659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18291.164 E(kin)=1311.828 temperature=75.178 | | Etotal =-19602.991 grad(E)=15.994 E(BOND)=1122.450 E(ANGL)=670.807 | | E(DIHE)=2845.373 E(IMPR)=143.378 E(VDW )=1532.708 E(ELEC)=-25990.775 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=62.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18760.304 E(kin)=1351.220 temperature=77.436 | | Etotal =-20111.524 grad(E)=13.878 E(BOND)=996.391 E(ANGL)=541.114 | | E(DIHE)=2848.419 E(IMPR)=136.012 E(VDW )=1596.384 E(ELEC)=-26315.289 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=72.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18587.575 E(kin)=1366.416 temperature=78.307 | | Etotal =-19953.991 grad(E)=14.379 E(BOND)=1022.660 E(ANGL)=569.423 | | E(DIHE)=2844.028 E(IMPR)=135.575 E(VDW )=1561.354 E(ELEC)=-26166.867 | | E(HARM)=0.000 E(CDIH)=11.140 E(NCS )=0.000 E(NOE )=68.697 | | 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)=141.124 E(kin)=33.795 temperature=1.937 | | Etotal =117.100 grad(E)=0.444 E(BOND)=21.066 E(ANGL)=23.262 | | E(DIHE)=3.384 E(IMPR)=4.972 E(VDW )=28.026 E(ELEC)=112.451 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=4.402 | | 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 803306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18847.040 E(kin)=1314.211 temperature=75.315 | | Etotal =-20161.251 grad(E)=13.644 E(BOND)=1007.779 E(ANGL)=530.155 | | E(DIHE)=2845.722 E(IMPR)=131.734 E(VDW )=1722.092 E(ELEC)=-26480.485 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=69.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18814.327 E(kin)=1318.276 temperature=75.548 | | Etotal =-20132.603 grad(E)=13.807 E(BOND)=1003.159 E(ANGL)=538.298 | | E(DIHE)=2846.981 E(IMPR)=132.764 E(VDW )=1667.410 E(ELEC)=-26401.123 | | E(HARM)=0.000 E(CDIH)=10.966 E(NCS )=0.000 E(NOE )=68.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.796 E(kin)=12.825 temperature=0.735 | | Etotal =21.371 grad(E)=0.206 E(BOND)=14.567 E(ANGL)=12.123 | | E(DIHE)=2.029 E(IMPR)=4.155 E(VDW )=36.962 E(ELEC)=52.877 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=1.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18700.951 E(kin)=1342.346 temperature=76.927 | | Etotal =-20043.297 grad(E)=14.093 E(BOND)=1012.909 E(ANGL)=553.860 | | E(DIHE)=2845.504 E(IMPR)=134.169 E(VDW )=1614.382 E(ELEC)=-26283.995 | | E(HARM)=0.000 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=68.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.751 E(kin)=35.109 temperature=2.012 | | Etotal =122.720 grad(E)=0.449 E(BOND)=20.568 E(ANGL)=24.212 | | E(DIHE)=3.157 E(IMPR)=4.793 E(VDW )=62.352 E(ELEC)=146.422 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18828.408 E(kin)=1315.558 temperature=75.392 | | Etotal =-20143.966 grad(E)=13.723 E(BOND)=983.954 E(ANGL)=545.137 | | E(DIHE)=2854.774 E(IMPR)=132.389 E(VDW )=1667.221 E(ELEC)=-26406.570 | | E(HARM)=0.000 E(CDIH)=10.747 E(NCS )=0.000 E(NOE )=68.383 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18843.279 E(kin)=1306.423 temperature=74.869 | | Etotal =-20149.702 grad(E)=13.735 E(BOND)=1004.554 E(ANGL)=537.675 | | E(DIHE)=2849.905 E(IMPR)=126.151 E(VDW )=1697.645 E(ELEC)=-26442.298 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=66.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.799 E(kin)=9.222 temperature=0.529 | | Etotal =10.924 grad(E)=0.118 E(BOND)=14.320 E(ANGL)=8.997 | | E(DIHE)=2.488 E(IMPR)=4.275 E(VDW )=19.311 E(ELEC)=22.455 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18748.393 E(kin)=1330.372 temperature=76.241 | | Etotal =-20078.765 grad(E)=13.974 E(BOND)=1010.124 E(ANGL)=548.465 | | E(DIHE)=2846.971 E(IMPR)=131.497 E(VDW )=1642.136 E(ELEC)=-26336.762 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=67.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.931 E(kin)=33.718 temperature=1.932 | | Etotal =112.231 grad(E)=0.409 E(BOND)=19.128 E(ANGL)=21.818 | | E(DIHE)=3.607 E(IMPR)=5.974 E(VDW )=65.244 E(ELEC)=141.527 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18806.333 E(kin)=1299.291 temperature=74.460 | | Etotal =-20105.623 grad(E)=13.867 E(BOND)=993.729 E(ANGL)=556.736 | | E(DIHE)=2852.651 E(IMPR)=127.095 E(VDW )=1666.711 E(ELEC)=-26375.486 | | E(HARM)=0.000 E(CDIH)=8.034 E(NCS )=0.000 E(NOE )=64.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18810.893 E(kin)=1305.882 temperature=74.838 | | Etotal =-20116.775 grad(E)=13.800 E(BOND)=1000.954 E(ANGL)=542.504 | | E(DIHE)=2856.840 E(IMPR)=125.649 E(VDW )=1653.458 E(ELEC)=-26372.178 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=66.141 | | 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)=9.562 E(kin)=8.080 temperature=0.463 | | Etotal =10.484 grad(E)=0.105 E(BOND)=9.726 E(ANGL)=8.115 | | E(DIHE)=3.686 E(IMPR)=4.626 E(VDW )=8.273 E(ELEC)=18.134 | | E(HARM)=0.000 E(CDIH)=1.178 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18764.018 E(kin)=1324.249 temperature=75.890 | | Etotal =-20088.268 grad(E)=13.930 E(BOND)=1007.832 E(ANGL)=546.975 | | E(DIHE)=2849.438 E(IMPR)=130.035 E(VDW )=1644.967 E(ELEC)=-26345.616 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=67.467 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.106 E(kin)=31.328 temperature=1.795 | | Etotal =98.718 grad(E)=0.366 E(BOND)=17.715 E(ANGL)=19.497 | | E(DIHE)=5.605 E(IMPR)=6.207 E(VDW )=56.866 E(ELEC)=123.854 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : -0.01780 0.01456 -0.00047 ang. mom. [amu A/ps] : -21422.51034 -29607.51201 60977.33535 kin. ener. [Kcal/mol] : 0.18498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19220.068 E(kin)=885.556 temperature=50.750 | | Etotal =-20105.623 grad(E)=13.867 E(BOND)=993.729 E(ANGL)=556.736 | | E(DIHE)=2852.651 E(IMPR)=127.095 E(VDW )=1666.711 E(ELEC)=-26375.486 | | E(HARM)=0.000 E(CDIH)=8.034 E(NCS )=0.000 E(NOE )=64.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19713.139 E(kin)=899.032 temperature=51.522 | | Etotal =-20612.171 grad(E)=11.324 E(BOND)=898.066 E(ANGL)=460.059 | | E(DIHE)=2839.905 E(IMPR)=101.274 E(VDW )=1658.256 E(ELEC)=-26642.534 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=63.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19530.735 E(kin)=932.531 temperature=53.442 | | Etotal =-20463.266 grad(E)=11.892 E(BOND)=917.112 E(ANGL)=471.037 | | E(DIHE)=2847.229 E(IMPR)=111.328 E(VDW )=1635.100 E(ELEC)=-26516.981 | | E(HARM)=0.000 E(CDIH)=8.864 E(NCS )=0.000 E(NOE )=63.044 | | 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)=150.012 E(kin)=32.031 temperature=1.836 | | Etotal =124.513 grad(E)=0.531 E(BOND)=20.770 E(ANGL)=19.907 | | E(DIHE)=4.581 E(IMPR)=6.605 E(VDW )=14.434 E(ELEC)=80.017 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=1.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19778.719 E(kin)=874.088 temperature=50.092 | | Etotal =-20652.807 grad(E)=11.063 E(BOND)=915.653 E(ANGL)=438.388 | | E(DIHE)=2836.756 E(IMPR)=105.233 E(VDW )=1781.046 E(ELEC)=-26811.552 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=71.681 | | 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)=-19752.548 E(kin)=879.650 temperature=50.411 | | Etotal =-20632.199 grad(E)=11.227 E(BOND)=901.331 E(ANGL)=445.586 | | E(DIHE)=2838.754 E(IMPR)=106.471 E(VDW )=1732.444 E(ELEC)=-26731.320 | | E(HARM)=0.000 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=65.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.854 E(kin)=11.221 temperature=0.643 | | Etotal =18.181 grad(E)=0.188 E(BOND)=14.094 E(ANGL)=8.024 | | E(DIHE)=3.174 E(IMPR)=3.197 E(VDW )=42.671 E(ELEC)=55.126 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=2.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19641.642 E(kin)=906.091 temperature=51.926 | | Etotal =-20547.733 grad(E)=11.560 E(BOND)=909.221 E(ANGL)=458.311 | | E(DIHE)=2842.991 E(IMPR)=108.899 E(VDW )=1683.772 E(ELEC)=-26624.151 | | E(HARM)=0.000 E(CDIH)=9.097 E(NCS )=0.000 E(NOE )=64.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.929 E(kin)=35.708 temperature=2.046 | | Etotal =122.685 grad(E)=0.519 E(BOND)=19.424 E(ANGL)=19.806 | | E(DIHE)=5.787 E(IMPR)=5.729 E(VDW )=58.168 E(ELEC)=127.303 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=2.484 | | 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 806754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19759.370 E(kin)=879.646 temperature=50.411 | | Etotal =-20639.016 grad(E)=11.128 E(BOND)=894.397 E(ANGL)=449.951 | | E(DIHE)=2837.517 E(IMPR)=109.720 E(VDW )=1695.239 E(ELEC)=-26701.682 | | E(HARM)=0.000 E(CDIH)=10.299 E(NCS )=0.000 E(NOE )=65.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19774.750 E(kin)=870.346 temperature=49.878 | | Etotal =-20645.096 grad(E)=11.167 E(BOND)=895.832 E(ANGL)=447.837 | | E(DIHE)=2836.863 E(IMPR)=106.610 E(VDW )=1723.684 E(ELEC)=-26731.925 | | E(HARM)=0.000 E(CDIH)=9.222 E(NCS )=0.000 E(NOE )=66.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.708 E(kin)=10.661 temperature=0.611 | | Etotal =13.365 grad(E)=0.119 E(BOND)=13.060 E(ANGL)=9.116 | | E(DIHE)=2.985 E(IMPR)=3.730 E(VDW )=23.657 E(ELEC)=33.139 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19686.011 E(kin)=894.176 temperature=51.244 | | Etotal =-20580.187 grad(E)=11.429 E(BOND)=904.758 E(ANGL)=454.820 | | E(DIHE)=2840.949 E(IMPR)=108.136 E(VDW )=1697.076 E(ELEC)=-26660.075 | | E(HARM)=0.000 E(CDIH)=9.139 E(NCS )=0.000 E(NOE )=65.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.546 E(kin)=34.232 temperature=1.962 | | Etotal =110.456 grad(E)=0.467 E(BOND)=18.661 E(ANGL)=17.709 | | E(DIHE)=5.800 E(IMPR)=5.262 E(VDW )=52.879 E(ELEC)=117.266 | | E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=2.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19726.840 E(kin)=863.549 temperature=49.488 | | Etotal =-20590.388 grad(E)=11.491 E(BOND)=916.805 E(ANGL)=461.684 | | E(DIHE)=2843.317 E(IMPR)=109.135 E(VDW )=1680.760 E(ELEC)=-26672.248 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=61.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19744.838 E(kin)=868.315 temperature=49.762 | | Etotal =-20613.154 grad(E)=11.267 E(BOND)=899.423 E(ANGL)=450.534 | | E(DIHE)=2835.831 E(IMPR)=107.501 E(VDW )=1683.468 E(ELEC)=-26666.031 | | E(HARM)=0.000 E(CDIH)=9.429 E(NCS )=0.000 E(NOE )=66.692 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.896 E(kin)=6.115 temperature=0.350 | | Etotal =11.078 grad(E)=0.095 E(BOND)=14.320 E(ANGL)=6.793 | | E(DIHE)=3.683 E(IMPR)=3.353 E(VDW )=4.784 E(ELEC)=19.320 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=3.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19700.718 E(kin)=887.711 temperature=50.873 | | Etotal =-20588.429 grad(E)=11.388 E(BOND)=903.424 E(ANGL)=453.748 | | E(DIHE)=2839.669 E(IMPR)=107.978 E(VDW )=1693.674 E(ELEC)=-26661.564 | | E(HARM)=0.000 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=65.431 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.433 E(kin)=31.837 temperature=1.825 | | Etotal =96.875 grad(E)=0.413 E(BOND)=17.826 E(ANGL)=15.817 | | E(DIHE)=5.791 E(IMPR)=4.863 E(VDW )=46.234 E(ELEC)=102.046 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.01053 0.00674 0.01765 ang. mom. [amu A/ps] : -2730.56739 85297.54010 24477.49912 kin. ener. [Kcal/mol] : 0.16355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20157.191 E(kin)=433.197 temperature=24.826 | | Etotal =-20590.388 grad(E)=11.491 E(BOND)=916.805 E(ANGL)=461.684 | | E(DIHE)=2843.317 E(IMPR)=109.135 E(VDW )=1680.760 E(ELEC)=-26672.248 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=61.390 | | 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 808116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20635.442 E(kin)=457.342 temperature=26.209 | | Etotal =-21092.784 grad(E)=7.911 E(BOND)=808.705 E(ANGL)=353.488 | | E(DIHE)=2830.400 E(IMPR)=88.791 E(VDW )=1737.816 E(ELEC)=-26985.430 | | E(HARM)=0.000 E(CDIH)=8.809 E(NCS )=0.000 E(NOE )=64.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20460.929 E(kin)=494.626 temperature=28.346 | | Etotal =-20955.555 grad(E)=8.663 E(BOND)=808.253 E(ANGL)=373.265 | | E(DIHE)=2832.127 E(IMPR)=92.658 E(VDW )=1699.280 E(ELEC)=-26834.020 | | E(HARM)=0.000 E(CDIH)=8.052 E(NCS )=0.000 E(NOE )=64.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.819 E(kin)=33.009 temperature=1.892 | | Etotal =120.078 grad(E)=0.732 E(BOND)=20.245 E(ANGL)=20.185 | | E(DIHE)=3.966 E(IMPR)=4.998 E(VDW )=20.532 E(ELEC)=101.651 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=1.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20703.817 E(kin)=438.692 temperature=25.141 | | Etotal =-21142.510 grad(E)=7.547 E(BOND)=803.043 E(ANGL)=337.661 | | E(DIHE)=2833.243 E(IMPR)=87.134 E(VDW )=1830.235 E(ELEC)=-27106.338 | | E(HARM)=0.000 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=64.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20677.350 E(kin)=444.038 temperature=25.447 | | Etotal =-21121.388 grad(E)=7.769 E(BOND)=791.133 E(ANGL)=350.574 | | E(DIHE)=2832.106 E(IMPR)=88.684 E(VDW )=1792.084 E(ELEC)=-27047.252 | | E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=63.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.434 E(kin)=9.366 temperature=0.537 | | Etotal =17.886 grad(E)=0.238 E(BOND)=14.842 E(ANGL)=8.123 | | E(DIHE)=2.054 E(IMPR)=1.846 E(VDW )=25.724 E(ELEC)=38.949 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=1.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20569.140 E(kin)=469.332 temperature=26.897 | | Etotal =-21038.472 grad(E)=8.216 E(BOND)=799.693 E(ANGL)=361.919 | | E(DIHE)=2832.117 E(IMPR)=90.671 E(VDW )=1745.682 E(ELEC)=-26940.636 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=63.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.037 E(kin)=35.049 temperature=2.009 | | Etotal =119.350 grad(E)=0.704 E(BOND)=19.706 E(ANGL)=19.116 | | E(DIHE)=3.158 E(IMPR)=4.259 E(VDW )=51.912 E(ELEC)=131.499 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=2.123 | | 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 809311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20688.962 E(kin)=443.014 temperature=25.388 | | Etotal =-21131.975 grad(E)=7.505 E(BOND)=785.692 E(ANGL)=346.538 | | E(DIHE)=2837.093 E(IMPR)=86.306 E(VDW )=1767.891 E(ELEC)=-27027.616 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=64.110 | | 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)=-20701.994 E(kin)=434.545 temperature=24.903 | | Etotal =-21136.539 grad(E)=7.656 E(BOND)=789.677 E(ANGL)=346.450 | | E(DIHE)=2836.014 E(IMPR)=86.191 E(VDW )=1804.010 E(ELEC)=-27070.490 | | E(HARM)=0.000 E(CDIH)=8.116 E(NCS )=0.000 E(NOE )=63.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.145 E(kin)=7.458 temperature=0.427 | | Etotal =10.238 grad(E)=0.133 E(BOND)=13.738 E(ANGL)=5.165 | | E(DIHE)=1.581 E(IMPR)=1.862 E(VDW )=21.607 E(ELEC)=25.946 | | E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=1.033 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20613.424 E(kin)=457.736 temperature=26.232 | | Etotal =-21071.161 grad(E)=8.029 E(BOND)=796.354 E(ANGL)=356.763 | | E(DIHE)=2833.416 E(IMPR)=89.178 E(VDW )=1765.125 E(ELEC)=-26983.921 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=63.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.631 E(kin)=33.263 temperature=1.906 | | Etotal =108.020 grad(E)=0.637 E(BOND)=18.550 E(ANGL)=17.484 | | E(DIHE)=3.295 E(IMPR)=4.208 E(VDW )=52.040 E(ELEC)=124.497 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=1.846 | | 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 809833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20647.306 E(kin)=426.934 temperature=24.467 | | Etotal =-21074.240 grad(E)=8.076 E(BOND)=793.068 E(ANGL)=358.073 | | E(DIHE)=2840.705 E(IMPR)=86.943 E(VDW )=1764.094 E(ELEC)=-26986.641 | | E(HARM)=0.000 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=61.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20671.983 E(kin)=430.993 temperature=24.699 | | Etotal =-21102.976 grad(E)=7.791 E(BOND)=787.487 E(ANGL)=350.112 | | E(DIHE)=2841.013 E(IMPR)=85.265 E(VDW )=1753.572 E(ELEC)=-26991.001 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=62.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.377 E(kin)=4.671 temperature=0.268 | | Etotal =13.596 grad(E)=0.100 E(BOND)=11.986 E(ANGL)=4.012 | | E(DIHE)=1.633 E(IMPR)=2.128 E(VDW )=8.926 E(ELEC)=21.128 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=1.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20628.064 E(kin)=451.050 temperature=25.849 | | Etotal =-21079.115 grad(E)=7.970 E(BOND)=794.138 E(ANGL)=355.100 | | E(DIHE)=2835.315 E(IMPR)=88.199 E(VDW )=1762.237 E(ELEC)=-26985.691 | | E(HARM)=0.000 E(CDIH)=8.100 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.992 E(kin)=31.135 temperature=1.784 | | Etotal =94.801 grad(E)=0.564 E(BOND)=17.571 E(ANGL)=15.543 | | E(DIHE)=4.431 E(IMPR)=4.158 E(VDW )=45.564 E(ELEC)=108.377 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=1.864 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27716 1.60128 36.48360 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21074.240 grad(E)=8.076 E(BOND)=793.068 E(ANGL)=358.073 | | E(DIHE)=2840.705 E(IMPR)=86.943 E(VDW )=1764.094 E(ELEC)=-26986.641 | | E(HARM)=0.000 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=61.906 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21082.192 grad(E)=7.830 E(BOND)=789.351 E(ANGL)=354.701 | | E(DIHE)=2840.719 E(IMPR)=86.301 E(VDW )=1763.947 E(ELEC)=-26986.711 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=61.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21142.630 grad(E)=5.789 E(BOND)=760.147 E(ANGL)=329.476 | | E(DIHE)=2840.891 E(IMPR)=82.130 E(VDW )=1762.697 E(ELEC)=-26987.343 | | E(HARM)=0.000 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=61.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21206.054 grad(E)=4.766 E(BOND)=720.547 E(ANGL)=306.748 | | E(DIHE)=2841.654 E(IMPR)=84.421 E(VDW )=1760.169 E(ELEC)=-26988.926 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=61.792 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21218.453 grad(E)=7.978 E(BOND)=698.617 E(ANGL)=300.776 | | E(DIHE)=2841.660 E(IMPR)=103.394 E(VDW )=1757.435 E(ELEC)=-26989.238 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=61.462 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21232.590 grad(E)=4.155 E(BOND)=705.074 E(ANGL)=302.356 | | E(DIHE)=2841.618 E(IMPR)=79.879 E(VDW )=1758.526 E(ELEC)=-26989.106 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=61.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21262.361 grad(E)=2.472 E(BOND)=692.147 E(ANGL)=293.793 | | E(DIHE)=2841.130 E(IMPR)=74.729 E(VDW )=1756.471 E(ELEC)=-26989.322 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=61.293 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21271.097 grad(E)=2.826 E(BOND)=689.248 E(ANGL)=289.543 | | E(DIHE)=2840.800 E(IMPR)=75.578 E(VDW )=1754.789 E(ELEC)=-26989.527 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=61.043 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21279.605 grad(E)=4.342 E(BOND)=686.068 E(ANGL)=284.662 | | E(DIHE)=2840.670 E(IMPR)=80.512 E(VDW )=1751.865 E(ELEC)=-26991.523 | | E(HARM)=0.000 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=60.703 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21282.801 grad(E)=2.682 E(BOND)=686.319 E(ANGL)=285.780 | | E(DIHE)=2840.658 E(IMPR)=74.202 E(VDW )=1752.836 E(ELEC)=-26990.835 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=60.814 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21296.052 grad(E)=2.123 E(BOND)=682.873 E(ANGL)=282.597 | | E(DIHE)=2840.751 E(IMPR)=72.715 E(VDW )=1750.411 E(ELEC)=-26993.464 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=60.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21296.996 grad(E)=2.705 E(BOND)=682.555 E(ANGL)=281.990 | | E(DIHE)=2840.818 E(IMPR)=74.378 E(VDW )=1749.607 E(ELEC)=-26994.379 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=60.521 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21315.749 grad(E)=1.734 E(BOND)=680.938 E(ANGL)=279.370 | | E(DIHE)=2840.103 E(IMPR)=70.446 E(VDW )=1745.714 E(ELEC)=-27000.168 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=60.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21317.905 grad(E)=2.211 E(BOND)=682.416 E(ANGL)=279.416 | | E(DIHE)=2839.865 E(IMPR)=71.471 E(VDW )=1744.032 E(ELEC)=-27002.903 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=60.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21334.399 grad(E)=2.089 E(BOND)=682.309 E(ANGL)=277.062 | | E(DIHE)=2839.422 E(IMPR)=71.197 E(VDW )=1740.071 E(ELEC)=-27012.135 | | E(HARM)=0.000 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=60.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21334.953 grad(E)=2.502 E(BOND)=683.453 E(ANGL)=277.246 | | E(DIHE)=2839.357 E(IMPR)=72.172 E(VDW )=1739.286 E(ELEC)=-27014.160 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=60.329 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21347.399 grad(E)=4.072 E(BOND)=685.904 E(ANGL)=274.999 | | E(DIHE)=2838.626 E(IMPR)=77.729 E(VDW )=1735.411 E(ELEC)=-27027.965 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=60.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-21348.376 grad(E)=3.164 E(BOND)=684.770 E(ANGL)=275.051 | | E(DIHE)=2838.768 E(IMPR)=74.100 E(VDW )=1736.138 E(ELEC)=-27025.040 | | E(HARM)=0.000 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=60.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21364.519 grad(E)=2.104 E(BOND)=686.295 E(ANGL)=274.117 | | E(DIHE)=2838.228 E(IMPR)=71.777 E(VDW )=1733.753 E(ELEC)=-27036.874 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=60.866 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21365.211 grad(E)=2.512 E(BOND)=687.515 E(ANGL)=274.535 | | E(DIHE)=2838.108 E(IMPR)=72.922 E(VDW )=1733.272 E(ELEC)=-27039.873 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=60.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.960 grad(E)=2.058 E(BOND)=687.442 E(ANGL)=273.851 | | E(DIHE)=2837.966 E(IMPR)=71.708 E(VDW )=1731.933 E(ELEC)=-27049.436 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=61.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21378.499 grad(E)=2.498 E(BOND)=688.088 E(ANGL)=273.982 | | E(DIHE)=2837.942 E(IMPR)=72.991 E(VDW )=1731.684 E(ELEC)=-27051.843 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=61.267 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21388.535 grad(E)=2.265 E(BOND)=690.649 E(ANGL)=273.636 | | E(DIHE)=2837.583 E(IMPR)=72.677 E(VDW )=1730.592 E(ELEC)=-27062.577 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=61.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21389.129 grad(E)=1.769 E(BOND)=689.446 E(ANGL)=273.348 | | E(DIHE)=2837.640 E(IMPR)=71.401 E(VDW )=1730.726 E(ELEC)=-27060.530 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=61.541 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21396.119 grad(E)=1.267 E(BOND)=688.819 E(ANGL)=272.697 | | E(DIHE)=2837.360 E(IMPR)=69.722 E(VDW )=1730.239 E(ELEC)=-27063.854 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=61.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21396.875 grad(E)=1.659 E(BOND)=689.206 E(ANGL)=272.794 | | E(DIHE)=2837.252 E(IMPR)=70.219 E(VDW )=1730.077 E(ELEC)=-27065.361 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=61.812 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21404.860 grad(E)=1.905 E(BOND)=687.494 E(ANGL)=271.895 | | E(DIHE)=2837.103 E(IMPR)=69.798 E(VDW )=1729.502 E(ELEC)=-27069.845 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=62.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21405.103 grad(E)=2.274 E(BOND)=687.488 E(ANGL)=271.926 | | E(DIHE)=2837.081 E(IMPR)=70.492 E(VDW )=1729.425 E(ELEC)=-27070.773 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=62.148 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21412.852 grad(E)=2.008 E(BOND)=686.028 E(ANGL)=272.149 | | E(DIHE)=2836.983 E(IMPR)=69.478 E(VDW )=1729.384 E(ELEC)=-27076.520 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=62.441 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21412.879 grad(E)=1.894 E(BOND)=686.029 E(ANGL)=272.077 | | E(DIHE)=2836.987 E(IMPR)=69.238 E(VDW )=1729.373 E(ELEC)=-27076.204 | | E(HARM)=0.000 E(CDIH)=7.198 E(NCS )=0.000 E(NOE )=62.424 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21420.501 grad(E)=1.239 E(BOND)=683.566 E(ANGL)=271.641 | | E(DIHE)=2836.924 E(IMPR)=68.059 E(VDW )=1729.624 E(ELEC)=-27080.028 | | E(HARM)=0.000 E(CDIH)=7.209 E(NCS )=0.000 E(NOE )=62.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21422.071 grad(E)=1.637 E(BOND)=683.149 E(ANGL)=272.032 | | E(DIHE)=2836.915 E(IMPR)=68.786 E(VDW )=1729.943 E(ELEC)=-27082.718 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=62.574 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21424.177 grad(E)=3.053 E(BOND)=682.337 E(ANGL)=271.524 | | E(DIHE)=2836.840 E(IMPR)=71.948 E(VDW )=1730.643 E(ELEC)=-27087.150 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=62.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21426.125 grad(E)=1.675 E(BOND)=682.206 E(ANGL)=271.476 | | E(DIHE)=2836.861 E(IMPR)=68.639 E(VDW )=1730.308 E(ELEC)=-27085.338 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=62.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21431.264 grad(E)=1.118 E(BOND)=681.596 E(ANGL)=270.613 | | E(DIHE)=2836.818 E(IMPR)=67.562 E(VDW )=1730.707 E(ELEC)=-27088.128 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=62.413 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21431.661 grad(E)=1.399 E(BOND)=681.768 E(ANGL)=270.554 | | E(DIHE)=2836.817 E(IMPR)=67.929 E(VDW )=1730.889 E(ELEC)=-27089.145 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=62.374 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21437.575 grad(E)=1.031 E(BOND)=681.134 E(ANGL)=269.726 | | E(DIHE)=2836.734 E(IMPR)=67.160 E(VDW )=1731.461 E(ELEC)=-27093.265 | | E(HARM)=0.000 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=62.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21439.892 grad(E)=1.523 E(BOND)=681.937 E(ANGL)=269.785 | | E(DIHE)=2836.698 E(IMPR)=67.819 E(VDW )=1732.283 E(ELEC)=-27097.901 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=62.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21443.820 grad(E)=2.811 E(BOND)=684.198 E(ANGL)=270.550 | | E(DIHE)=2836.194 E(IMPR)=71.157 E(VDW )=1734.729 E(ELEC)=-27110.218 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=61.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21445.298 grad(E)=1.771 E(BOND)=682.818 E(ANGL)=269.901 | | E(DIHE)=2836.330 E(IMPR)=68.328 E(VDW )=1733.808 E(ELEC)=-27106.001 | | E(HARM)=0.000 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=61.983 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21449.800 grad(E)=1.885 E(BOND)=684.861 E(ANGL)=270.020 | | E(DIHE)=2836.213 E(IMPR)=68.880 E(VDW )=1735.668 E(ELEC)=-27114.910 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=61.857 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21449.930 grad(E)=1.595 E(BOND)=684.420 E(ANGL)=269.914 | | E(DIHE)=2836.225 E(IMPR)=68.298 E(VDW )=1735.382 E(ELEC)=-27113.637 | | E(HARM)=0.000 E(CDIH)=7.596 E(NCS )=0.000 E(NOE )=61.873 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21455.148 grad(E)=1.063 E(BOND)=685.367 E(ANGL)=269.148 | | E(DIHE)=2836.269 E(IMPR)=67.564 E(VDW )=1736.843 E(ELEC)=-27119.590 | | E(HARM)=0.000 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=61.758 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21456.099 grad(E)=1.411 E(BOND)=686.661 E(ANGL)=269.067 | | E(DIHE)=2836.333 E(IMPR)=68.266 E(VDW )=1737.876 E(ELEC)=-27123.425 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=61.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21460.937 grad(E)=1.521 E(BOND)=687.311 E(ANGL)=267.917 | | E(DIHE)=2835.968 E(IMPR)=68.603 E(VDW )=1740.206 E(ELEC)=-27129.856 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=61.581 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21460.937 grad(E)=1.520 E(BOND)=687.309 E(ANGL)=267.917 | | E(DIHE)=2835.968 E(IMPR)=68.601 E(VDW )=1740.205 E(ELEC)=-27129.851 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=61.581 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21464.294 grad(E)=1.689 E(BOND)=688.181 E(ANGL)=267.631 | | E(DIHE)=2835.517 E(IMPR)=68.771 E(VDW )=1742.863 E(ELEC)=-27136.133 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=61.550 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21464.642 grad(E)=1.246 E(BOND)=687.741 E(ANGL)=267.562 | | E(DIHE)=2835.613 E(IMPR)=68.015 E(VDW )=1742.212 E(ELEC)=-27134.665 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=61.556 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21468.103 grad(E)=0.953 E(BOND)=687.422 E(ANGL)=267.492 | | E(DIHE)=2835.660 E(IMPR)=67.204 E(VDW )=1743.518 E(ELEC)=-27138.338 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=61.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21468.702 grad(E)=1.339 E(BOND)=687.671 E(ANGL)=267.738 | | E(DIHE)=2835.700 E(IMPR)=67.437 E(VDW )=1744.376 E(ELEC)=-27140.622 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=61.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21471.526 grad(E)=1.783 E(BOND)=687.896 E(ANGL)=267.754 | | E(DIHE)=2835.701 E(IMPR)=67.860 E(VDW )=1746.658 E(ELEC)=-27146.455 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=61.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21471.815 grad(E)=1.332 E(BOND)=687.691 E(ANGL)=267.646 | | E(DIHE)=2835.695 E(IMPR)=67.105 E(VDW )=1746.104 E(ELEC)=-27145.097 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=61.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.978 grad(E)=0.962 E(BOND)=687.060 E(ANGL)=266.914 | | E(DIHE)=2835.530 E(IMPR)=66.581 E(VDW )=1747.898 E(ELEC)=-27148.959 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=61.584 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21476.554 grad(E)=1.291 E(BOND)=687.238 E(ANGL)=266.866 | | E(DIHE)=2835.458 E(IMPR)=66.979 E(VDW )=1748.919 E(ELEC)=-27151.021 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=61.570 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21477.959 grad(E)=2.356 E(BOND)=685.855 E(ANGL)=267.142 | | E(DIHE)=2834.990 E(IMPR)=69.145 E(VDW )=1751.762 E(ELEC)=-27155.877 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=61.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21479.203 grad(E)=1.296 E(BOND)=686.123 E(ANGL)=266.828 | | E(DIHE)=2835.166 E(IMPR)=67.012 E(VDW )=1750.568 E(ELEC)=-27153.905 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=61.569 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21482.003 grad(E)=0.942 E(BOND)=684.857 E(ANGL)=267.196 | | E(DIHE)=2834.776 E(IMPR)=66.760 E(VDW )=1752.293 E(ELEC)=-27156.924 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=61.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21482.012 grad(E)=0.996 E(BOND)=684.821 E(ANGL)=267.246 | | E(DIHE)=2834.754 E(IMPR)=66.830 E(VDW )=1752.403 E(ELEC)=-27157.110 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=61.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21484.369 grad(E)=0.728 E(BOND)=684.614 E(ANGL)=267.387 | | E(DIHE)=2834.596 E(IMPR)=66.448 E(VDW )=1753.536 E(ELEC)=-27159.971 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=61.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21484.871 grad(E)=1.023 E(BOND)=684.814 E(ANGL)=267.699 | | E(DIHE)=2834.507 E(IMPR)=66.745 E(VDW )=1754.382 E(ELEC)=-27162.032 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=61.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21487.114 grad(E)=1.531 E(BOND)=686.182 E(ANGL)=267.794 | | E(DIHE)=2834.422 E(IMPR)=67.372 E(VDW )=1756.290 E(ELEC)=-27168.204 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=61.835 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21487.223 grad(E)=1.247 E(BOND)=685.838 E(ANGL)=267.706 | | E(DIHE)=2834.434 E(IMPR)=66.948 E(VDW )=1755.940 E(ELEC)=-27167.110 | | E(HARM)=0.000 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=61.813 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21489.993 grad(E)=0.864 E(BOND)=687.014 E(ANGL)=267.624 | | E(DIHE)=2834.251 E(IMPR)=66.597 E(VDW )=1757.504 E(ELEC)=-27172.073 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=61.911 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21490.083 grad(E)=1.010 E(BOND)=687.390 E(ANGL)=267.686 | | E(DIHE)=2834.219 E(IMPR)=66.800 E(VDW )=1757.856 E(ELEC)=-27173.145 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=61.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21492.727 grad(E)=0.747 E(BOND)=687.347 E(ANGL)=267.024 | | E(DIHE)=2834.109 E(IMPR)=66.514 E(VDW )=1759.170 E(ELEC)=-27176.144 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=62.020 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21493.209 grad(E)=1.039 E(BOND)=687.750 E(ANGL)=266.860 | | E(DIHE)=2834.059 E(IMPR)=66.765 E(VDW )=1760.061 E(ELEC)=-27178.082 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=62.080 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21493.356 grad(E)=2.326 E(BOND)=689.344 E(ANGL)=266.140 | | E(DIHE)=2833.915 E(IMPR)=69.036 E(VDW )=1762.303 E(ELEC)=-27183.612 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=62.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0002 ----------------------- | Etotal =-21494.810 grad(E)=1.075 E(BOND)=688.337 E(ANGL)=266.344 | | E(DIHE)=2833.979 E(IMPR)=66.822 E(VDW )=1761.182 E(ELEC)=-27180.916 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=62.151 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21496.981 grad(E)=0.717 E(BOND)=689.306 E(ANGL)=265.848 | | E(DIHE)=2833.819 E(IMPR)=66.552 E(VDW )=1762.360 E(ELEC)=-27184.299 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=62.208 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21497.296 grad(E)=0.924 E(BOND)=690.113 E(ANGL)=265.751 | | E(DIHE)=2833.746 E(IMPR)=66.768 E(VDW )=1763.039 E(ELEC)=-27186.166 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=62.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21499.775 grad(E)=0.728 E(BOND)=690.706 E(ANGL)=265.726 | | E(DIHE)=2833.624 E(IMPR)=66.481 E(VDW )=1764.492 E(ELEC)=-27190.286 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=62.298 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21500.069 grad(E)=0.981 E(BOND)=691.265 E(ANGL)=265.883 | | E(DIHE)=2833.579 E(IMPR)=66.736 E(VDW )=1765.226 E(ELEC)=-27192.271 | | E(HARM)=0.000 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=62.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21501.263 grad(E)=1.764 E(BOND)=691.062 E(ANGL)=266.073 | | E(DIHE)=2833.289 E(IMPR)=67.797 E(VDW )=1767.886 E(ELEC)=-27197.111 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=62.399 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21501.836 grad(E)=1.067 E(BOND)=690.964 E(ANGL)=265.878 | | E(DIHE)=2833.389 E(IMPR)=66.742 E(VDW )=1766.898 E(ELEC)=-27195.359 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=62.371 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21503.775 grad(E)=0.797 E(BOND)=690.154 E(ANGL)=265.596 | | E(DIHE)=2833.052 E(IMPR)=66.637 E(VDW )=1768.803 E(ELEC)=-27197.792 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=62.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21503.794 grad(E)=0.873 E(BOND)=690.111 E(ANGL)=265.593 | | E(DIHE)=2833.018 E(IMPR)=66.734 E(VDW )=1769.016 E(ELEC)=-27198.056 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=62.399 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.580 grad(E)=0.730 E(BOND)=689.420 E(ANGL)=265.031 | | E(DIHE)=2832.913 E(IMPR)=66.670 E(VDW )=1770.396 E(ELEC)=-27199.802 | | E(HARM)=0.000 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=62.397 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21505.815 grad(E)=1.008 E(BOND)=689.251 E(ANGL)=264.846 | | E(DIHE)=2832.867 E(IMPR)=66.990 E(VDW )=1771.130 E(ELEC)=-27200.703 | | E(HARM)=0.000 E(CDIH)=7.406 E(NCS )=0.000 E(NOE )=62.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21507.053 grad(E)=1.289 E(BOND)=689.108 E(ANGL)=264.549 | | E(DIHE)=2832.998 E(IMPR)=67.302 E(VDW )=1773.415 E(ELEC)=-27204.137 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=62.354 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21507.271 grad(E)=0.889 E(BOND)=689.053 E(ANGL)=264.574 | | E(DIHE)=2832.959 E(IMPR)=66.825 E(VDW )=1772.765 E(ELEC)=-27203.180 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=62.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.821 grad(E)=0.623 E(BOND)=688.958 E(ANGL)=264.581 | | E(DIHE)=2833.006 E(IMPR)=66.573 E(VDW )=1774.128 E(ELEC)=-27205.723 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=62.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21509.064 grad(E)=0.831 E(BOND)=689.079 E(ANGL)=264.704 | | E(DIHE)=2833.041 E(IMPR)=66.744 E(VDW )=1774.941 E(ELEC)=-27207.206 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=62.273 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21510.376 grad(E)=1.000 E(BOND)=689.318 E(ANGL)=265.004 | | E(DIHE)=2832.838 E(IMPR)=66.993 E(VDW )=1776.863 E(ELEC)=-27210.961 | | E(HARM)=0.000 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=62.199 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21510.411 grad(E)=0.855 E(BOND)=689.242 E(ANGL)=264.937 | | E(DIHE)=2832.865 E(IMPR)=66.817 E(VDW )=1776.591 E(ELEC)=-27210.440 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=62.209 | | 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 =-21512.036 grad(E)=0.651 E(BOND)=689.490 E(ANGL)=264.918 | | E(DIHE)=2832.692 E(IMPR)=66.592 E(VDW )=1778.250 E(ELEC)=-27213.557 | | E(HARM)=0.000 E(CDIH)=7.404 E(NCS )=0.000 E(NOE )=62.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21512.109 grad(E)=0.784 E(BOND)=689.650 E(ANGL)=264.973 | | E(DIHE)=2832.651 E(IMPR)=66.701 E(VDW )=1778.692 E(ELEC)=-27214.368 | | E(HARM)=0.000 E(CDIH)=7.423 E(NCS )=0.000 E(NOE )=62.168 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21513.801 grad(E)=0.739 E(BOND)=689.880 E(ANGL)=264.516 | | E(DIHE)=2832.642 E(IMPR)=66.756 E(VDW )=1780.513 E(ELEC)=-27217.642 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=62.145 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21513.869 grad(E)=0.895 E(BOND)=690.031 E(ANGL)=264.464 | | E(DIHE)=2832.644 E(IMPR)=66.937 E(VDW )=1780.967 E(ELEC)=-27218.438 | | E(HARM)=0.000 E(CDIH)=7.386 E(NCS )=0.000 E(NOE )=62.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21514.906 grad(E)=1.298 E(BOND)=690.783 E(ANGL)=264.275 | | E(DIHE)=2832.727 E(IMPR)=67.530 E(VDW )=1783.305 E(ELEC)=-27222.989 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=62.055 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21515.115 grad(E)=0.883 E(BOND)=690.478 E(ANGL)=264.278 | | E(DIHE)=2832.701 E(IMPR)=67.004 E(VDW )=1782.615 E(ELEC)=-27221.668 | | E(HARM)=0.000 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=62.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.610 grad(E)=0.626 E(BOND)=691.039 E(ANGL)=264.291 | | E(DIHE)=2832.646 E(IMPR)=66.968 E(VDW )=1784.235 E(ELEC)=-27225.188 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=61.971 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21516.715 grad(E)=0.778 E(BOND)=691.333 E(ANGL)=264.365 | | E(DIHE)=2832.633 E(IMPR)=67.171 E(VDW )=1784.805 E(ELEC)=-27226.399 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=61.935 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.950 grad(E)=0.860 E(BOND)=692.045 E(ANGL)=264.491 | | E(DIHE)=2832.476 E(IMPR)=67.299 E(VDW )=1786.420 E(ELEC)=-27229.994 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=61.835 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21517.950 grad(E)=0.864 E(BOND)=692.050 E(ANGL)=264.492 | | E(DIHE)=2832.475 E(IMPR)=67.303 E(VDW )=1786.428 E(ELEC)=-27230.012 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=61.834 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.174 grad(E)=0.749 E(BOND)=692.540 E(ANGL)=264.553 | | E(DIHE)=2832.423 E(IMPR)=67.142 E(VDW )=1787.969 E(ELEC)=-27233.077 | | E(HARM)=0.000 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=61.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21519.174 grad(E)=0.742 E(BOND)=692.534 E(ANGL)=264.551 | | E(DIHE)=2832.423 E(IMPR)=67.137 E(VDW )=1787.955 E(ELEC)=-27233.051 | | E(HARM)=0.000 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=61.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.475 grad(E)=0.530 E(BOND)=692.187 E(ANGL)=264.459 | | E(DIHE)=2832.333 E(IMPR)=66.814 E(VDW )=1789.153 E(ELEC)=-27234.650 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=61.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.928 grad(E)=0.730 E(BOND)=692.116 E(ANGL)=264.584 | | E(DIHE)=2832.251 E(IMPR)=66.787 E(VDW )=1790.420 E(ELEC)=-27236.292 | | E(HARM)=0.000 E(CDIH)=7.446 E(NCS )=0.000 E(NOE )=61.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-21522.389 grad(E)=1.064 E(BOND)=691.438 E(ANGL)=264.418 | | E(DIHE)=2831.910 E(IMPR)=67.285 E(VDW )=1793.090 E(ELEC)=-27239.768 | | E(HARM)=0.000 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=61.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21522.423 grad(E)=0.922 E(BOND)=691.466 E(ANGL)=264.402 | | E(DIHE)=2831.953 E(IMPR)=67.109 E(VDW )=1792.734 E(ELEC)=-27239.315 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=61.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21523.534 grad(E)=0.943 E(BOND)=691.315 E(ANGL)=264.449 | | E(DIHE)=2831.731 E(IMPR)=67.242 E(VDW )=1795.129 E(ELEC)=-27242.782 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=61.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21523.612 grad(E)=0.727 E(BOND)=691.286 E(ANGL)=264.402 | | E(DIHE)=2831.775 E(IMPR)=67.021 E(VDW )=1794.634 E(ELEC)=-27242.077 | | E(HARM)=0.000 E(CDIH)=7.531 E(NCS )=0.000 E(NOE )=61.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21524.694 grad(E)=0.520 E(BOND)=691.059 E(ANGL)=264.398 | | E(DIHE)=2831.699 E(IMPR)=66.878 E(VDW )=1795.819 E(ELEC)=-27243.990 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=61.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-21525.053 grad(E)=0.725 E(BOND)=691.064 E(ANGL)=264.534 | | E(DIHE)=2831.634 E(IMPR)=67.025 E(VDW )=1797.020 E(ELEC)=-27245.891 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=62.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21525.546 grad(E)=1.376 E(BOND)=690.820 E(ANGL)=264.398 | | E(DIHE)=2831.406 E(IMPR)=67.712 E(VDW )=1799.596 E(ELEC)=-27249.231 | | E(HARM)=0.000 E(CDIH)=7.581 E(NCS )=0.000 E(NOE )=62.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21525.917 grad(E)=0.788 E(BOND)=690.819 E(ANGL)=264.397 | | E(DIHE)=2831.492 E(IMPR)=67.047 E(VDW )=1798.567 E(ELEC)=-27247.912 | | E(HARM)=0.000 E(CDIH)=7.569 E(NCS )=0.000 E(NOE )=62.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21527.009 grad(E)=0.547 E(BOND)=690.578 E(ANGL)=264.095 | | E(DIHE)=2831.403 E(IMPR)=66.865 E(VDW )=1800.155 E(ELEC)=-27249.861 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=62.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21527.091 grad(E)=0.686 E(BOND)=690.570 E(ANGL)=264.037 | | E(DIHE)=2831.376 E(IMPR)=66.964 E(VDW )=1800.732 E(ELEC)=-27250.559 | | E(HARM)=0.000 E(CDIH)=7.594 E(NCS )=0.000 E(NOE )=62.196 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21528.279 grad(E)=0.515 E(BOND)=690.723 E(ANGL)=263.746 | | E(DIHE)=2831.486 E(IMPR)=66.711 E(VDW )=1802.328 E(ELEC)=-27253.140 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=62.227 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21528.461 grad(E)=0.696 E(BOND)=690.962 E(ANGL)=263.671 | | E(DIHE)=2831.560 E(IMPR)=66.784 E(VDW )=1803.257 E(ELEC)=-27254.619 | | E(HARM)=0.000 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=62.247 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21529.438 grad(E)=1.008 E(BOND)=692.009 E(ANGL)=263.582 | | E(DIHE)=2831.759 E(IMPR)=67.065 E(VDW )=1805.787 E(ELEC)=-27259.604 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=62.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21529.526 grad(E)=0.770 E(BOND)=691.707 E(ANGL)=263.559 | | E(DIHE)=2831.713 E(IMPR)=66.822 E(VDW )=1805.215 E(ELEC)=-27258.492 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=62.296 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21530.616 grad(E)=0.698 E(BOND)=692.499 E(ANGL)=263.563 | | E(DIHE)=2831.720 E(IMPR)=66.897 E(VDW )=1807.138 E(ELEC)=-27262.388 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=62.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21530.616 grad(E)=0.715 E(BOND)=692.524 E(ANGL)=263.567 | | E(DIHE)=2831.721 E(IMPR)=66.914 E(VDW )=1807.185 E(ELEC)=-27262.483 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=62.327 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21531.685 grad(E)=0.678 E(BOND)=692.752 E(ANGL)=263.430 | | E(DIHE)=2831.672 E(IMPR)=67.004 E(VDW )=1808.901 E(ELEC)=-27265.367 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=62.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21531.715 grad(E)=0.796 E(BOND)=692.841 E(ANGL)=263.430 | | E(DIHE)=2831.664 E(IMPR)=67.124 E(VDW )=1809.247 E(ELEC)=-27265.942 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=62.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21532.729 grad(E)=0.730 E(BOND)=692.971 E(ANGL)=263.277 | | E(DIHE)=2831.729 E(IMPR)=66.991 E(VDW )=1811.234 E(ELEC)=-27268.852 | | E(HARM)=0.000 E(CDIH)=7.716 E(NCS )=0.000 E(NOE )=62.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21532.735 grad(E)=0.675 E(BOND)=692.946 E(ANGL)=263.277 | | E(DIHE)=2831.724 E(IMPR)=66.952 E(VDW )=1811.090 E(ELEC)=-27268.644 | | E(HARM)=0.000 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=62.210 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21533.739 grad(E)=0.510 E(BOND)=692.918 E(ANGL)=263.142 | | E(DIHE)=2831.764 E(IMPR)=66.672 E(VDW )=1812.374 E(ELEC)=-27270.470 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=62.158 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21533.948 grad(E)=0.712 E(BOND)=693.061 E(ANGL)=263.137 | | E(DIHE)=2831.796 E(IMPR)=66.694 E(VDW )=1813.299 E(ELEC)=-27271.762 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=62.122 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21534.559 grad(E)=1.130 E(BOND)=693.561 E(ANGL)=263.433 | | E(DIHE)=2831.755 E(IMPR)=67.034 E(VDW )=1815.375 E(ELEC)=-27275.383 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=62.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21534.759 grad(E)=0.720 E(BOND)=693.330 E(ANGL)=263.294 | | E(DIHE)=2831.766 E(IMPR)=66.640 E(VDW )=1814.680 E(ELEC)=-27274.185 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=62.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21535.845 grad(E)=0.491 E(BOND)=693.558 E(ANGL)=263.686 | | E(DIHE)=2831.714 E(IMPR)=66.402 E(VDW )=1816.028 E(ELEC)=-27276.832 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=62.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21535.986 grad(E)=0.633 E(BOND)=693.804 E(ANGL)=263.971 | | E(DIHE)=2831.691 E(IMPR)=66.458 E(VDW )=1816.730 E(ELEC)=-27278.186 | | E(HARM)=0.000 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=62.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21537.123 grad(E)=0.551 E(BOND)=693.436 E(ANGL)=263.956 | | E(DIHE)=2831.728 E(IMPR)=66.258 E(VDW )=1818.289 E(ELEC)=-27280.426 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=62.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21537.171 grad(E)=0.666 E(BOND)=693.416 E(ANGL)=263.997 | | E(DIHE)=2831.740 E(IMPR)=66.313 E(VDW )=1818.687 E(ELEC)=-27280.987 | | E(HARM)=0.000 E(CDIH)=7.561 E(NCS )=0.000 E(NOE )=62.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21537.715 grad(E)=1.179 E(BOND)=692.868 E(ANGL)=263.395 | | E(DIHE)=2831.828 E(IMPR)=66.888 E(VDW )=1820.692 E(ELEC)=-27283.202 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=62.180 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21537.940 grad(E)=0.732 E(BOND)=692.979 E(ANGL)=263.558 | | E(DIHE)=2831.795 E(IMPR)=66.416 E(VDW )=1819.983 E(ELEC)=-27282.427 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=62.152 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.800 grad(E)=0.541 E(BOND)=692.757 E(ANGL)=263.113 | | E(DIHE)=2831.828 E(IMPR)=66.403 E(VDW )=1821.311 E(ELEC)=-27284.004 | | E(HARM)=0.000 E(CDIH)=7.591 E(NCS )=0.000 E(NOE )=62.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21538.813 grad(E)=0.602 E(BOND)=692.752 E(ANGL)=263.068 | | E(DIHE)=2831.834 E(IMPR)=66.458 E(VDW )=1821.492 E(ELEC)=-27284.216 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=62.208 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21539.672 grad(E)=0.464 E(BOND)=692.930 E(ANGL)=263.074 | | E(DIHE)=2831.826 E(IMPR)=66.386 E(VDW )=1822.387 E(ELEC)=-27286.012 | | E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=62.209 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21539.890 grad(E)=0.671 E(BOND)=693.231 E(ANGL)=263.177 | | E(DIHE)=2831.828 E(IMPR)=66.523 E(VDW )=1823.130 E(ELEC)=-27287.478 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=62.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21540.419 grad(E)=1.057 E(BOND)=693.952 E(ANGL)=263.465 | | E(DIHE)=2831.758 E(IMPR)=66.869 E(VDW )=1824.812 E(ELEC)=-27291.003 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=62.187 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21540.604 grad(E)=0.664 E(BOND)=693.651 E(ANGL)=263.326 | | E(DIHE)=2831.780 E(IMPR)=66.500 E(VDW )=1824.239 E(ELEC)=-27289.816 | | E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=62.194 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21541.524 grad(E)=0.455 E(BOND)=693.888 E(ANGL)=263.229 | | E(DIHE)=2831.620 E(IMPR)=66.513 E(VDW )=1825.388 E(ELEC)=-27291.944 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=62.168 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21541.666 grad(E)=0.588 E(BOND)=694.157 E(ANGL)=263.249 | | E(DIHE)=2831.535 E(IMPR)=66.675 E(VDW )=1826.063 E(ELEC)=-27293.171 | | E(HARM)=0.000 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=62.154 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21542.653 grad(E)=0.577 E(BOND)=694.202 E(ANGL)=262.806 | | E(DIHE)=2831.501 E(IMPR)=66.876 E(VDW )=1827.498 E(ELEC)=-27295.274 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=62.122 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21542.682 grad(E)=0.681 E(BOND)=694.263 E(ANGL)=262.745 | | E(DIHE)=2831.497 E(IMPR)=66.995 E(VDW )=1827.797 E(ELEC)=-27295.703 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=62.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21543.320 grad(E)=0.928 E(BOND)=694.623 E(ANGL)=262.538 | | E(DIHE)=2831.581 E(IMPR)=67.132 E(VDW )=1829.495 E(ELEC)=-27298.292 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=62.062 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21543.423 grad(E)=0.651 E(BOND)=694.471 E(ANGL)=262.564 | | E(DIHE)=2831.557 E(IMPR)=66.913 E(VDW )=1829.030 E(ELEC)=-27297.591 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=62.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21544.209 grad(E)=0.499 E(BOND)=694.715 E(ANGL)=262.668 | | E(DIHE)=2831.484 E(IMPR)=66.688 E(VDW )=1830.149 E(ELEC)=-27299.510 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=62.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21544.249 grad(E)=0.602 E(BOND)=694.828 E(ANGL)=262.727 | | E(DIHE)=2831.466 E(IMPR)=66.718 E(VDW )=1830.465 E(ELEC)=-27300.045 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=62.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21544.922 grad(E)=0.691 E(BOND)=694.994 E(ANGL)=263.176 | | E(DIHE)=2831.276 E(IMPR)=66.614 E(VDW )=1831.625 E(ELEC)=-27302.243 | | E(HARM)=0.000 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=61.959 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21544.926 grad(E)=0.642 E(BOND)=694.973 E(ANGL)=263.139 | | E(DIHE)=2831.289 E(IMPR)=66.588 E(VDW )=1831.544 E(ELEC)=-27302.091 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=61.962 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.686 grad(E)=0.521 E(BOND)=694.937 E(ANGL)=263.494 | | E(DIHE)=2831.185 E(IMPR)=66.333 E(VDW )=1832.652 E(ELEC)=-27303.904 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=61.923 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21545.697 grad(E)=0.583 E(BOND)=694.955 E(ANGL)=263.557 | | E(DIHE)=2831.172 E(IMPR)=66.349 E(VDW )=1832.807 E(ELEC)=-27304.154 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=61.918 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21546.431 grad(E)=0.544 E(BOND)=694.597 E(ANGL)=263.356 | | E(DIHE)=2831.193 E(IMPR)=66.313 E(VDW )=1833.910 E(ELEC)=-27305.264 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=61.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21546.456 grad(E)=0.646 E(BOND)=694.552 E(ANGL)=263.333 | | E(DIHE)=2831.198 E(IMPR)=66.380 E(VDW )=1834.157 E(ELEC)=-27305.508 | | E(HARM)=0.000 E(CDIH)=7.554 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 | ------------------------------------------------------------------------------- NBONDS: found 811232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.179 grad(E)=0.595 E(BOND)=694.105 E(ANGL)=262.886 | | E(DIHE)=2831.273 E(IMPR)=66.512 E(VDW )=1835.455 E(ELEC)=-27306.716 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=61.839 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21547.181 grad(E)=0.568 E(BOND)=694.118 E(ANGL)=262.902 | | E(DIHE)=2831.269 E(IMPR)=66.485 E(VDW )=1835.396 E(ELEC)=-27306.661 | | E(HARM)=0.000 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=61.841 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.916 grad(E)=0.417 E(BOND)=693.810 E(ANGL)=262.590 | | E(DIHE)=2831.223 E(IMPR)=66.608 E(VDW )=1836.326 E(ELEC)=-27307.831 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=61.808 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21548.045 grad(E)=0.555 E(BOND)=693.724 E(ANGL)=262.465 | | E(DIHE)=2831.197 E(IMPR)=66.817 E(VDW )=1836.919 E(ELEC)=-27308.562 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=61.789 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21548.324 grad(E)=1.099 E(BOND)=693.792 E(ANGL)=262.440 | | E(DIHE)=2831.103 E(IMPR)=67.560 E(VDW )=1838.215 E(ELEC)=-27310.843 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=61.742 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21548.555 grad(E)=0.625 E(BOND)=693.709 E(ANGL)=262.416 | | E(DIHE)=2831.139 E(IMPR)=67.021 E(VDW )=1837.689 E(ELEC)=-27309.928 | | E(HARM)=0.000 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=61.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21549.209 grad(E)=0.416 E(BOND)=693.864 E(ANGL)=262.516 | | E(DIHE)=2831.129 E(IMPR)=66.916 E(VDW )=1838.408 E(ELEC)=-27311.368 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=61.733 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21549.266 grad(E)=0.509 E(BOND)=693.988 E(ANGL)=262.591 | | E(DIHE)=2831.126 E(IMPR)=66.966 E(VDW )=1838.696 E(ELEC)=-27311.933 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=61.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21549.911 grad(E)=0.404 E(BOND)=694.050 E(ANGL)=262.579 | | E(DIHE)=2831.194 E(IMPR)=66.820 E(VDW )=1839.197 E(ELEC)=-27312.955 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=61.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21550.014 grad(E)=0.551 E(BOND)=694.166 E(ANGL)=262.625 | | E(DIHE)=2831.238 E(IMPR)=66.859 E(VDW )=1839.500 E(ELEC)=-27313.555 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=61.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21550.475 grad(E)=0.827 E(BOND)=694.376 E(ANGL)=262.616 | | E(DIHE)=2831.113 E(IMPR)=66.969 E(VDW )=1840.247 E(ELEC)=-27315.040 | | E(HARM)=0.000 E(CDIH)=7.500 E(NCS )=0.000 E(NOE )=61.744 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21550.555 grad(E)=0.587 E(BOND)=694.276 E(ANGL)=262.592 | | E(DIHE)=2831.147 E(IMPR)=66.807 E(VDW )=1840.035 E(ELEC)=-27314.628 | | E(HARM)=0.000 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=61.734 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21551.144 grad(E)=0.468 E(BOND)=694.480 E(ANGL)=262.540 | | E(DIHE)=2830.957 E(IMPR)=66.809 E(VDW )=1840.511 E(ELEC)=-27315.810 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=61.782 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21551.149 grad(E)=0.509 E(BOND)=694.512 E(ANGL)=262.542 | | E(DIHE)=2830.939 E(IMPR)=66.841 E(VDW )=1840.559 E(ELEC)=-27315.926 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=61.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21551.740 grad(E)=0.399 E(BOND)=694.840 E(ANGL)=262.596 | | E(DIHE)=2830.814 E(IMPR)=66.826 E(VDW )=1840.854 E(ELEC)=-27317.109 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=61.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21551.836 grad(E)=0.539 E(BOND)=695.119 E(ANGL)=262.677 | | E(DIHE)=2830.743 E(IMPR)=66.927 E(VDW )=1841.036 E(ELEC)=-27317.813 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=61.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21552.073 grad(E)=0.961 E(BOND)=695.685 E(ANGL)=262.680 | | E(DIHE)=2830.705 E(IMPR)=67.358 E(VDW )=1841.501 E(ELEC)=-27319.476 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=61.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21552.251 grad(E)=0.556 E(BOND)=695.418 E(ANGL)=262.653 | | E(DIHE)=2830.719 E(IMPR)=66.995 E(VDW )=1841.313 E(ELEC)=-27318.820 | | E(HARM)=0.000 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=61.883 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21552.812 grad(E)=0.389 E(BOND)=695.463 E(ANGL)=262.471 | | E(DIHE)=2830.772 E(IMPR)=66.941 E(VDW )=1841.596 E(ELEC)=-27319.539 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=61.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21552.891 grad(E)=0.504 E(BOND)=695.554 E(ANGL)=262.414 | | E(DIHE)=2830.803 E(IMPR)=67.010 E(VDW )=1841.754 E(ELEC)=-27319.927 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=61.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21553.442 grad(E)=0.495 E(BOND)=695.192 E(ANGL)=262.341 | | E(DIHE)=2830.804 E(IMPR)=66.873 E(VDW )=1842.206 E(ELEC)=-27320.456 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=61.963 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21553.448 grad(E)=0.543 E(BOND)=695.164 E(ANGL)=262.341 | | E(DIHE)=2830.805 E(IMPR)=66.889 E(VDW )=1842.259 E(ELEC)=-27320.516 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=61.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21553.976 grad(E)=0.489 E(BOND)=694.801 E(ANGL)=262.524 | | E(DIHE)=2830.658 E(IMPR)=66.792 E(VDW )=1842.781 E(ELEC)=-27321.223 | | E(HARM)=0.000 E(CDIH)=7.687 E(NCS )=0.000 E(NOE )=62.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21553.977 grad(E)=0.465 E(BOND)=694.812 E(ANGL)=262.510 | | E(DIHE)=2830.665 E(IMPR)=66.782 E(VDW )=1842.754 E(ELEC)=-27321.188 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=62.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21554.482 grad(E)=0.364 E(BOND)=694.756 E(ANGL)=262.697 | | E(DIHE)=2830.545 E(IMPR)=66.801 E(VDW )=1843.111 E(ELEC)=-27322.026 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=62.019 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21554.550 grad(E)=0.477 E(BOND)=694.790 E(ANGL)=262.835 | | E(DIHE)=2830.483 E(IMPR)=66.889 E(VDW )=1843.304 E(ELEC)=-27322.465 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=62.027 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21554.851 grad(E)=0.794 E(BOND)=694.765 E(ANGL)=262.904 | | E(DIHE)=2830.390 E(IMPR)=67.242 E(VDW )=1843.816 E(ELEC)=-27323.644 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=62.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21554.938 grad(E)=0.530 E(BOND)=694.740 E(ANGL)=262.860 | | E(DIHE)=2830.419 E(IMPR)=67.005 E(VDW )=1843.648 E(ELEC)=-27323.266 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=62.060 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21555.418 grad(E)=0.375 E(BOND)=694.591 E(ANGL)=262.772 | | E(DIHE)=2830.406 E(IMPR)=66.965 E(VDW )=1843.946 E(ELEC)=-27323.847 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=62.100 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21555.446 grad(E)=0.449 E(BOND)=694.577 E(ANGL)=262.766 | | E(DIHE)=2830.402 E(IMPR)=67.012 E(VDW )=1844.040 E(ELEC)=-27324.024 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=62.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21555.896 grad(E)=0.412 E(BOND)=694.408 E(ANGL)=262.698 | | E(DIHE)=2830.387 E(IMPR)=66.936 E(VDW )=1844.247 E(ELEC)=-27324.378 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=62.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21555.936 grad(E)=0.531 E(BOND)=694.380 E(ANGL)=262.695 | | E(DIHE)=2830.383 E(IMPR)=66.974 E(VDW )=1844.332 E(ELEC)=-27324.516 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=62.128 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.204 grad(E)=0.681 E(BOND)=694.646 E(ANGL)=262.703 | | E(DIHE)=2830.305 E(IMPR)=67.058 E(VDW )=1844.606 E(ELEC)=-27325.295 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=62.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21556.273 grad(E)=0.458 E(BOND)=694.535 E(ANGL)=262.684 | | E(DIHE)=2830.328 E(IMPR)=66.930 E(VDW )=1844.518 E(ELEC)=-27325.054 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=62.117 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.661 grad(E)=0.334 E(BOND)=694.852 E(ANGL)=262.658 | | E(DIHE)=2830.291 E(IMPR)=66.894 E(VDW )=1844.619 E(ELEC)=-27325.725 | | E(HARM)=0.000 E(CDIH)=7.649 E(NCS )=0.000 E(NOE )=62.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.807 grad(E)=0.444 E(BOND)=695.289 E(ANGL)=262.687 | | E(DIHE)=2830.252 E(IMPR)=66.967 E(VDW )=1844.736 E(ELEC)=-27326.458 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=62.085 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21557.317 grad(E)=0.460 E(BOND)=695.734 E(ANGL)=262.743 | | E(DIHE)=2830.323 E(IMPR)=66.849 E(VDW )=1844.818 E(ELEC)=-27327.573 | | E(HARM)=0.000 E(CDIH)=7.696 E(NCS )=0.000 E(NOE )=62.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21557.318 grad(E)=0.478 E(BOND)=695.761 E(ANGL)=262.750 | | E(DIHE)=2830.326 E(IMPR)=66.853 E(VDW )=1844.822 E(ELEC)=-27327.623 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=62.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21557.530 grad(E)=0.725 E(BOND)=695.880 E(ANGL)=262.666 | | E(DIHE)=2830.273 E(IMPR)=67.074 E(VDW )=1844.900 E(ELEC)=-27328.180 | | E(HARM)=0.000 E(CDIH)=7.743 E(NCS )=0.000 E(NOE )=62.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21557.640 grad(E)=0.450 E(BOND)=695.799 E(ANGL)=262.674 | | E(DIHE)=2830.292 E(IMPR)=66.872 E(VDW )=1844.868 E(ELEC)=-27327.976 | | E(HARM)=0.000 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=62.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21558.041 grad(E)=0.349 E(BOND)=695.628 E(ANGL)=262.525 | | E(DIHE)=2830.243 E(IMPR)=66.895 E(VDW )=1844.883 E(ELEC)=-27328.039 | | E(HARM)=0.000 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=62.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21558.081 grad(E)=0.447 E(BOND)=695.593 E(ANGL)=262.485 | | E(DIHE)=2830.223 E(IMPR)=66.966 E(VDW )=1844.892 E(ELEC)=-27328.065 | | E(HARM)=0.000 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=62.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21558.406 grad(E)=0.549 E(BOND)=695.557 E(ANGL)=262.509 | | E(DIHE)=2830.187 E(IMPR)=66.992 E(VDW )=1844.860 E(ELEC)=-27328.304 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=62.122 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21558.416 grad(E)=0.472 E(BOND)=695.549 E(ANGL)=262.497 | | E(DIHE)=2830.192 E(IMPR)=66.952 E(VDW )=1844.863 E(ELEC)=-27328.269 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=62.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21558.798 grad(E)=0.398 E(BOND)=695.592 E(ANGL)=262.627 | | E(DIHE)=2830.174 E(IMPR)=66.879 E(VDW )=1844.799 E(ELEC)=-27328.653 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=62.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21558.805 grad(E)=0.449 E(BOND)=695.611 E(ANGL)=262.656 | | E(DIHE)=2830.172 E(IMPR)=66.897 E(VDW )=1844.790 E(ELEC)=-27328.713 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=62.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21559.175 grad(E)=0.431 E(BOND)=695.603 E(ANGL)=262.808 | | E(DIHE)=2830.123 E(IMPR)=66.843 E(VDW )=1844.760 E(ELEC)=-27329.075 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=62.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21559.179 grad(E)=0.473 E(BOND)=695.612 E(ANGL)=262.831 | | E(DIHE)=2830.118 E(IMPR)=66.858 E(VDW )=1844.757 E(ELEC)=-27329.116 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=62.100 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21559.508 grad(E)=0.458 E(BOND)=695.496 E(ANGL)=262.886 | | E(DIHE)=2830.017 E(IMPR)=66.908 E(VDW )=1844.683 E(ELEC)=-27329.226 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=62.069 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21559.513 grad(E)=0.411 E(BOND)=695.500 E(ANGL)=262.874 | | E(DIHE)=2830.028 E(IMPR)=66.878 E(VDW )=1844.690 E(ELEC)=-27329.214 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=62.072 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21559.855 grad(E)=0.313 E(BOND)=695.287 E(ANGL)=262.783 | | E(DIHE)=2829.973 E(IMPR)=66.864 E(VDW )=1844.547 E(ELEC)=-27329.025 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=62.041 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21559.921 grad(E)=0.409 E(BOND)=695.194 E(ANGL)=262.757 | | E(DIHE)=2829.937 E(IMPR)=66.923 E(VDW )=1844.453 E(ELEC)=-27328.895 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.430 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.320 E(NOE)= 5.119 NOEPRI: RMS diff. = 0.029, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.869 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.710 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.260 E(NOE)= 3.376 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.401 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.261 E(NOE)= 3.402 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.430 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.320 E(NOE)= 5.119 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.752 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.202 E(NOE)= 2.042 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.389 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.219 E(NOE)= 2.396 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.344 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.204 E(NOE)= 2.078 NOEPRI: RMS diff. = 0.029, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (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= 2.909 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.109 E(NOE)= 0.590 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.989 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.129 E(NOE)= 0.837 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.976 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.116 E(NOE)= 0.671 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.869 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.935 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.165 E(NOE)= 1.365 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.710 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.260 E(NOE)= 3.376 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.876 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.401 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.261 E(NOE)= 3.402 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.266 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.156 E(NOE)= 1.220 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.430 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.320 E(NOE)= 5.119 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.579 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.129 E(NOE)= 0.828 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.621 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.101 E(NOE)= 0.506 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.192 E(NOE)= 1.836 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.828 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.128 E(NOE)= 0.821 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.584 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.752 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.202 E(NOE)= 2.042 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.900 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.140 E(NOE)= 0.975 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.389 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.219 E(NOE)= 2.396 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.523 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.820 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.180 E(NOE)= 1.617 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.216 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.889 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.179 E(NOE)= 1.596 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.574 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.568 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.148 E(NOE)= 1.101 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.483 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.450 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.150 E(NOE)= 1.130 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.177 E(NOE)= 1.558 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.566 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.655 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.175 E(NOE)= 1.537 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.369 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.159 E(NOE)= 1.269 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.408 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.168 E(NOE)= 1.404 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.690 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.829 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.179 E(NOE)= 1.607 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.142 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 843 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.803 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.173 E(NOE)= 1.488 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.344 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.204 E(NOE)= 2.078 NOEPRI: RMS diff. = 0.029, #(violat.> 0.1)= 39 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(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 $RMS_NOE set to 0.290682E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 17 GLN C 18 VAL N 18 VAL CA 18 VAL C Dihedral= -121.257 Energy= 0.008 C= 1.000 Equil= -97.900 Delta= 5.057 Range= 18.300 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.826 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.825927 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 CA | 17 C ) 1.473 1.525 -0.052 0.672 250.000 ( 18 N | 18 CA ) 1.399 1.458 -0.059 0.874 250.000 ( 17 C | 18 N ) 1.251 1.329 -0.078 1.515 250.000 ( 21 N | 21 CA ) 1.404 1.458 -0.054 0.717 250.000 ( 39 N | 39 CA ) 1.403 1.458 -0.055 0.758 250.000 ( 40 N | 40 CA ) 1.359 1.458 -0.099 2.466 250.000 ( 39 C | 40 N ) 1.261 1.329 -0.068 1.147 250.000 ( 40 C | 41 N ) 1.270 1.329 -0.059 0.865 250.000 ( 71 N | 71 CA ) 1.405 1.458 -0.053 0.693 250.000 ( 72 C | 73 N ) 1.271 1.329 -0.058 0.842 250.000 ( 97 N | 97 CA ) 1.401 1.458 -0.057 0.816 250.000 ( 99 CA | 99 C ) 1.474 1.525 -0.051 0.662 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 12 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189725E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 12.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 N | 5 CA | 5 HA ) 99.659 108.051 -8.392 1.073 50.000 ( 5 N | 5 CA | 5 CB ) 117.705 110.476 7.229 3.979 250.000 ( 5 HA | 5 CA | 5 C ) 100.332 108.991 -8.659 1.142 50.000 ( 5 CA | 5 CB | 5 CG ) 118.913 113.793 5.120 1.996 250.000 ( 5 CB | 5 CA | 5 C ) 115.560 110.109 5.451 2.263 250.000 ( 6 N | 6 CA | 6 CB ) 116.496 110.476 6.019 2.759 250.000 ( 13 CB | 13 OG | 13 HG ) 104.355 109.497 -5.142 0.403 50.000 ( 17 CA | 17 CB | 17 HB1 ) 104.196 109.283 -5.087 0.394 50.000 ( 18 CA | 18 CB | 18 HB ) 102.406 108.278 -5.872 0.525 50.000 ( 17 C | 18 N | 18 HN ) 114.223 119.249 -5.026 0.385 50.000 ( 22 HE2 | 22 NE2 | 22 CE1 ) 119.794 125.190 -5.396 0.443 50.000 ( 30 HN | 30 N | 30 CA ) 114.056 119.237 -5.181 0.409 50.000 ( 31 HN | 31 N | 31 CA ) 113.696 119.237 -5.541 0.468 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.869 109.283 -5.414 0.446 50.000 ( 30 C | 31 N | 31 HN ) 125.287 119.249 6.038 0.555 50.000 ( 36 HN | 36 N | 36 CA ) 124.264 119.237 5.027 0.385 50.000 ( 38 N | 38 CA | 38 HA ) 102.778 108.051 -5.272 0.423 50.000 ( 39 N | 39 CA | 39 C ) 105.403 111.140 -5.736 2.506 250.000 ( 39 HB | 39 CB | 39 OG1 ) 115.088 108.693 6.395 0.623 50.000 ( 40 HN | 40 N | 40 CA ) 113.660 119.237 -5.577 0.474 50.000 ( 40 N | 40 CA | 40 HA ) 101.113 108.051 -6.938 0.733 50.000 ( 40 CA | 40 CB | 40 HB2 ) 101.958 109.283 -7.325 0.817 50.000 ( 40 CA | 40 CB | 40 CG ) 121.589 116.039 5.551 2.346 250.000 ( 40 CB | 40 CG | 40 HG ) 100.023 109.249 -9.226 1.296 50.000 ( 39 C | 40 N | 40 HN ) 124.716 119.249 5.467 0.455 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 104.346 109.500 -5.154 0.405 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.476 120.002 -5.525 0.465 50.000 ( 94 CA | 94 CB | 94 HB ) 103.022 108.278 -5.256 0.421 50.000 ( 98 HA | 98 CA | 98 C ) 115.033 108.991 6.042 0.556 50.000 ( 100 N | 100 CA | 100 HA ) 100.395 108.051 -7.656 0.893 50.000 ( 100 HA | 100 CA | 100 C ) 114.683 108.991 5.692 0.493 50.000 ( 111 CB | 111 CG | 111 CD ) 116.339 111.312 5.027 1.925 250.000 ( 121 CA | 121 CB | 121 HB1 ) 102.412 109.283 -6.872 0.719 50.000 ( 123 CB | 123 CG | 123 HG ) 101.240 109.249 -8.009 0.977 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 34 RMS deviation= 1.115 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11480 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 34.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -170.020 180.000 -9.980 3.034 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -166.929 180.000 -13.071 5.205 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -172.260 180.000 -7.740 1.825 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -173.622 180.000 -6.378 1.239 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 171.902 180.000 8.098 1.998 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.678 180.000 5.322 0.863 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 173.524 180.000 6.476 1.278 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.237 180.000 -7.763 1.836 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.240 180.000 -6.760 1.392 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.761 180.000 5.239 0.836 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.943 180.000 -5.057 0.779 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.597 180.000 -5.403 0.889 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.555 180.000 -6.445 1.265 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -174.575 180.000 -5.425 0.897 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.184 180.000 5.816 1.030 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.061 180.000 -6.939 1.467 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 174.958 180.000 5.042 0.774 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 173.398 180.000 6.602 1.328 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.287 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.28678 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 SELRPN: 3894 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5854 SELRPN: 1960 atoms have been selected out of 5854 SELRPN: 1960 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 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 5854 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11682 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.813 grad(E)=2.722 E(BOND)=695.194 E(ANGL)=138.186 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1844.453 E(ELEC)=-27328.895 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 2 ------ stepsize= 0.1944 ----------------------- | Etotal =4602.788 grad(E)=119.675 E(BOND)=7515.514 E(ANGL)=19242.740 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=2306.364 E(ELEC)=-27364.077 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-21748.905 grad(E)=2.720 E(BOND)=695.343 E(ANGL)=138.329 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1844.357 E(ELEC)=-27329.183 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21749.023 grad(E)=2.719 E(BOND)=695.346 E(ANGL)=138.290 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1844.228 E(ELEC)=-27329.136 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-21749.151 grad(E)=2.724 E(BOND)=695.491 E(ANGL)=138.219 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1843.903 E(ELEC)=-27329.012 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21749.573 grad(E)=2.721 E(BOND)=695.445 E(ANGL)=138.154 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1843.297 E(ELEC)=-27328.717 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 7 ------ stepsize= 0.0018 ----------------------- | Etotal =-21750.012 grad(E)=2.727 E(BOND)=695.720 E(ANGL)=138.068 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1841.905 E(ELEC)=-27327.953 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-21749.528 grad(E)=2.837 E(BOND)=696.794 E(ANGL)=140.104 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1840.377 E(ELEC)=-27329.052 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-21750.348 grad(E)=2.731 E(BOND)=695.979 E(ANGL)=138.546 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1841.267 E(ELEC)=-27328.388 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21750.702 grad(E)=2.718 E(BOND)=695.326 E(ANGL)=138.238 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1840.626 E(ELEC)=-27327.141 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21750.703 grad(E)=2.718 E(BOND)=695.299 E(ANGL)=138.227 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1840.589 E(ELEC)=-27327.068 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-21750.793 grad(E)=2.718 E(BOND)=695.184 E(ANGL)=138.189 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1840.508 E(ELEC)=-27326.923 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 13 ------ stepsize= 0.0045 ----------------------- | Etotal =-21751.231 grad(E)=2.734 E(BOND)=694.323 E(ANGL)=137.967 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1839.834 E(ELEC)=-27325.604 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-21751.743 grad(E)=2.724 E(BOND)=694.944 E(ANGL)=138.520 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1839.207 E(ELEC)=-27326.662 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-21751.747 grad(E)=2.726 E(BOND)=695.017 E(ANGL)=138.599 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1839.152 E(ELEC)=-27326.764 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21752.018 grad(E)=2.717 E(BOND)=694.761 E(ANGL)=138.225 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1838.694 E(ELEC)=-27325.947 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21752.020 grad(E)=2.718 E(BOND)=694.751 E(ANGL)=138.192 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1838.651 E(ELEC)=-27325.862 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21752.099 grad(E)=2.718 E(BOND)=695.096 E(ANGL)=138.222 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1838.456 E(ELEC)=-27326.121 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 19 ------ stepsize= 0.0015 ----------------------- | Etotal =-21752.185 grad(E)=2.728 E(BOND)=696.031 E(ANGL)=138.382 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1837.950 E(ELEC)=-27326.797 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 20 ------ stepsize= 0.0003 ----------------------- | Etotal =-21752.467 grad(E)=2.723 E(BOND)=696.940 E(ANGL)=138.250 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1837.253 E(ELEC)=-27327.159 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-21752.743 grad(E)=2.723 E(BOND)=699.280 E(ANGL)=138.057 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1835.663 E(ELEC)=-27327.992 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 22 ------ stepsize= 0.0009 ----------------------- | Etotal =-21753.109 grad(E)=2.719 E(BOND)=696.398 E(ANGL)=137.675 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1834.003 E(ELEC)=-27323.433 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21753.120 grad(E)=2.720 E(BOND)=695.831 E(ANGL)=137.604 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1833.658 E(ELEC)=-27322.461 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 24 ------ stepsize= 0.0011 ----------------------- | Etotal =-21753.104 grad(E)=2.739 E(BOND)=694.903 E(ANGL)=139.926 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1832.477 E(ELEC)=-27322.658 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-21753.247 grad(E)=2.720 E(BOND)=695.328 E(ANGL)=138.656 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1833.078 E(ELEC)=-27322.559 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21753.349 grad(E)=2.719 E(BOND)=693.423 E(ANGL)=138.230 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1832.593 E(ELEC)=-27319.843 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21753.350 grad(E)=2.718 E(BOND)=693.550 E(ANGL)=138.256 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1832.626 E(ELEC)=-27320.030 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21753.474 grad(E)=2.718 E(BOND)=693.447 E(ANGL)=138.179 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1832.354 E(ELEC)=-27319.703 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 29 ------ stepsize= 0.0046 ----------------------- | Etotal =-21754.019 grad(E)=2.723 E(BOND)=692.797 E(ANGL)=137.576 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1830.035 E(ELEC)=-27316.677 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 30 ------ stepsize= 0.0020 ----------------------- | Etotal =-21751.589 grad(E)=2.958 E(BOND)=704.091 E(ANGL)=145.472 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1828.158 E(ELEC)=-27331.558 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21754.133 grad(E)=2.719 E(BOND)=694.609 E(ANGL)=138.611 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1829.685 E(ELEC)=-27319.287 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-21754.200 grad(E)=2.717 E(BOND)=694.687 E(ANGL)=138.329 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1829.508 E(ELEC)=-27318.972 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21754.217 grad(E)=2.718 E(BOND)=694.780 E(ANGL)=138.102 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1829.361 E(ELEC)=-27318.708 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21754.325 grad(E)=2.718 E(BOND)=695.051 E(ANGL)=137.973 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1829.136 E(ELEC)=-27318.733 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 35 ------ stepsize= 0.0050 ----------------------- | Etotal =-21754.729 grad(E)=2.730 E(BOND)=697.490 E(ANGL)=137.051 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1827.381 E(ELEC)=-27318.899 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 36 ------ stepsize= 0.0008 ----------------------- | Etotal =-21754.648 grad(E)=2.767 E(BOND)=701.386 E(ANGL)=140.041 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1825.561 E(ELEC)=-27323.884 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-21754.966 grad(E)=2.723 E(BOND)=699.233 E(ANGL)=138.249 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1826.525 E(ELEC)=-27321.221 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-21755.177 grad(E)=2.720 E(BOND)=697.460 E(ANGL)=138.226 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1825.979 E(ELEC)=-27319.089 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-21755.352 grad(E)=2.719 E(BOND)=693.995 E(ANGL)=138.211 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1824.866 E(ELEC)=-27314.672 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 40 ------ stepsize= 0.0011 ----------------------- | Etotal =-21755.488 grad(E)=2.723 E(BOND)=692.647 E(ANGL)=138.044 | | E(DIHE)=2829.937 E(IMPR)=2.603 E(VDW )=1824.275 E(ELEC)=-27312.702 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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 | ------------------------------------------------------------------------------- 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 5854 X-PLOR> vector do (refx=x) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 811546 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 =-24019.438 grad(E)=2.479 E(BOND)=692.647 E(ANGL)=138.044 | | E(DIHE)=565.987 E(IMPR)=2.603 E(VDW )=1824.275 E(ELEC)=-27312.702 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=62.020 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24028.658 grad(E)=2.127 E(BOND)=688.958 E(ANGL)=138.607 | | E(DIHE)=566.178 E(IMPR)=2.698 E(VDW )=1822.849 E(ELEC)=-27316.123 | | E(HARM)=0.009 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=61.811 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24052.016 grad(E)=2.409 E(BOND)=684.781 E(ANGL)=148.142 | | E(DIHE)=567.361 E(IMPR)=3.416 E(VDW )=1815.460 E(ELEC)=-27334.750 | | E(HARM)=0.365 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=60.698 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24083.206 grad(E)=1.881 E(BOND)=676.806 E(ANGL)=164.316 | | E(DIHE)=567.602 E(IMPR)=5.403 E(VDW )=1806.541 E(ELEC)=-27363.229 | | E(HARM)=1.569 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=54.283 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24083.208 grad(E)=1.866 E(BOND)=676.717 E(ANGL)=164.160 | | E(DIHE)=567.600 E(IMPR)=5.386 E(VDW )=1806.599 E(ELEC)=-27363.031 | | E(HARM)=1.557 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=54.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24107.378 grad(E)=1.573 E(BOND)=674.343 E(ANGL)=170.288 | | E(DIHE)=568.192 E(IMPR)=7.572 E(VDW )=1797.133 E(ELEC)=-27380.216 | | E(HARM)=2.839 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=49.563 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24110.558 grad(E)=2.143 E(BOND)=678.258 E(ANGL)=175.651 | | E(DIHE)=568.558 E(IMPR)=8.965 E(VDW )=1792.650 E(ELEC)=-27389.049 | | E(HARM)=3.767 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=47.253 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24128.533 grad(E)=2.084 E(BOND)=681.274 E(ANGL)=185.622 | | E(DIHE)=569.060 E(IMPR)=14.018 E(VDW )=1776.620 E(ELEC)=-27410.639 | | E(HARM)=7.380 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=43.218 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24131.007 grad(E)=1.490 E(BOND)=675.834 E(ANGL)=181.788 | | E(DIHE)=568.905 E(IMPR)=12.563 E(VDW )=1780.495 E(ELEC)=-27405.107 | | E(HARM)=6.272 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=44.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24144.114 grad(E)=1.197 E(BOND)=673.897 E(ANGL)=180.209 | | E(DIHE)=569.012 E(IMPR)=14.161 E(VDW )=1776.446 E(ELEC)=-27411.003 | | E(HARM)=7.442 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=42.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24145.876 grad(E)=1.612 E(BOND)=676.113 E(ANGL)=180.366 | | E(DIHE)=569.083 E(IMPR)=15.086 E(VDW )=1774.439 E(ELEC)=-27414.115 | | E(HARM)=8.171 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=42.353 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24156.179 grad(E)=1.689 E(BOND)=676.718 E(ANGL)=180.046 | | E(DIHE)=569.729 E(IMPR)=17.867 E(VDW )=1770.885 E(ELEC)=-27426.579 | | E(HARM)=10.571 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=40.699 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24157.256 grad(E)=1.268 E(BOND)=674.552 E(ANGL)=179.333 | | E(DIHE)=569.568 E(IMPR)=17.170 E(VDW )=1771.633 E(ELEC)=-27423.653 | | E(HARM)=9.934 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=41.069 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24166.376 grad(E)=1.086 E(BOND)=672.720 E(ANGL)=179.025 | | E(DIHE)=569.738 E(IMPR)=18.367 E(VDW )=1771.423 E(ELEC)=-27431.947 | | E(HARM)=11.145 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=40.530 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24167.283 grad(E)=1.413 E(BOND)=673.602 E(ANGL)=179.497 | | E(DIHE)=569.818 E(IMPR)=18.906 E(VDW )=1771.410 E(ELEC)=-27435.457 | | E(HARM)=11.723 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=40.320 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24175.780 grad(E)=1.300 E(BOND)=671.566 E(ANGL)=181.320 | | E(DIHE)=570.156 E(IMPR)=20.661 E(VDW )=1772.046 E(ELEC)=-27449.132 | | E(HARM)=13.935 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=39.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24175.966 grad(E)=1.119 E(BOND)=670.992 E(ANGL)=180.860 | | E(DIHE)=570.110 E(IMPR)=20.425 E(VDW )=1771.933 E(ELEC)=-27447.390 | | E(HARM)=13.625 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=40.003 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-24182.773 grad(E)=0.954 E(BOND)=670.009 E(ANGL)=180.457 | | E(DIHE)=570.350 E(IMPR)=21.339 E(VDW )=1772.175 E(ELEC)=-27455.056 | | E(HARM)=15.005 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=39.827 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24183.338 grad(E)=1.221 E(BOND)=670.913 E(ANGL)=180.707 | | E(DIHE)=570.446 E(IMPR)=21.703 E(VDW )=1772.317 E(ELEC)=-27457.952 | | E(HARM)=15.575 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=39.771 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24191.146 grad(E)=0.951 E(BOND)=671.396 E(ANGL)=181.948 | | E(DIHE)=570.760 E(IMPR)=23.099 E(VDW )=1771.685 E(ELEC)=-27469.560 | | E(HARM)=17.936 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=39.028 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24191.170 grad(E)=1.002 E(BOND)=671.681 E(ANGL)=182.111 | | E(DIHE)=570.779 E(IMPR)=23.184 E(VDW )=1771.659 E(ELEC)=-27470.233 | | E(HARM)=18.085 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=38.988 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24197.813 grad(E)=0.896 E(BOND)=670.943 E(ANGL)=183.941 | | E(DIHE)=570.996 E(IMPR)=24.196 E(VDW )=1769.169 E(ELEC)=-27478.430 | | E(HARM)=20.114 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=38.521 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24198.333 grad(E)=1.169 E(BOND)=671.865 E(ANGL)=185.054 | | E(DIHE)=571.081 E(IMPR)=24.589 E(VDW )=1768.300 E(ELEC)=-27481.459 | | E(HARM)=20.924 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=38.361 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24205.425 grad(E)=1.060 E(BOND)=669.197 E(ANGL)=188.781 | | E(DIHE)=571.564 E(IMPR)=25.764 E(VDW )=1763.786 E(ELEC)=-27489.533 | | E(HARM)=24.118 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=38.366 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24205.425 grad(E)=1.051 E(BOND)=669.181 E(ANGL)=188.733 | | E(DIHE)=571.560 E(IMPR)=25.753 E(VDW )=1763.825 E(ELEC)=-27489.459 | | E(HARM)=24.087 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=38.366 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24211.725 grad(E)=0.872 E(BOND)=666.555 E(ANGL)=190.690 | | E(DIHE)=572.081 E(IMPR)=26.614 E(VDW )=1760.261 E(ELEC)=-27495.417 | | E(HARM)=26.782 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=38.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-24211.794 grad(E)=0.959 E(BOND)=666.670 E(ANGL)=191.053 | | E(DIHE)=572.143 E(IMPR)=26.720 E(VDW )=1759.867 E(ELEC)=-27496.109 | | E(HARM)=27.116 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=38.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-24216.530 grad(E)=1.009 E(BOND)=665.689 E(ANGL)=194.454 | | E(DIHE)=572.704 E(IMPR)=27.597 E(VDW )=1756.746 E(ELEC)=-27503.878 | | E(HARM)=29.917 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=37.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-24216.601 grad(E)=0.895 E(BOND)=665.446 E(ANGL)=193.975 | | E(DIHE)=572.642 E(IMPR)=27.498 E(VDW )=1757.069 E(ELEC)=-27503.040 | | E(HARM)=29.599 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=37.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24220.525 grad(E)=0.867 E(BOND)=664.543 E(ANGL)=196.339 | | E(DIHE)=573.040 E(IMPR)=28.224 E(VDW )=1755.450 E(ELEC)=-27510.069 | | E(HARM)=31.803 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=37.910 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24220.536 grad(E)=0.827 E(BOND)=664.455 E(ANGL)=196.185 | | E(DIHE)=573.020 E(IMPR)=28.187 E(VDW )=1755.525 E(ELEC)=-27509.725 | | E(HARM)=31.691 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=37.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24224.012 grad(E)=0.772 E(BOND)=664.992 E(ANGL)=197.345 | | E(DIHE)=573.354 E(IMPR)=28.619 E(VDW )=1754.630 E(ELEC)=-27516.369 | | E(HARM)=33.352 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=37.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24224.024 grad(E)=0.816 E(BOND)=665.147 E(ANGL)=197.462 | | E(DIHE)=573.375 E(IMPR)=28.648 E(VDW )=1754.579 E(ELEC)=-27516.779 | | E(HARM)=33.460 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=37.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24226.941 grad(E)=0.828 E(BOND)=666.957 E(ANGL)=197.577 | | E(DIHE)=573.596 E(IMPR)=28.937 E(VDW )=1753.665 E(ELEC)=-27522.744 | | E(HARM)=35.081 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=37.335 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24226.995 grad(E)=0.736 E(BOND)=666.502 E(ANGL)=197.485 | | E(DIHE)=573.569 E(IMPR)=28.899 E(VDW )=1753.765 E(ELEC)=-27522.037 | | E(HARM)=34.879 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=37.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24229.983 grad(E)=0.616 E(BOND)=666.467 E(ANGL)=197.422 | | E(DIHE)=573.735 E(IMPR)=29.133 E(VDW )=1752.969 E(ELEC)=-27525.251 | | E(HARM)=35.974 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=37.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24230.129 grad(E)=0.752 E(BOND)=666.863 E(ANGL)=197.554 | | E(DIHE)=573.783 E(IMPR)=29.205 E(VDW )=1752.767 E(ELEC)=-27526.134 | | E(HARM)=36.293 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=37.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24233.047 grad(E)=0.717 E(BOND)=665.985 E(ANGL)=198.689 | | E(DIHE)=574.021 E(IMPR)=29.638 E(VDW )=1751.733 E(ELEC)=-27529.837 | | E(HARM)=37.732 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=36.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24233.061 grad(E)=0.670 E(BOND)=665.910 E(ANGL)=198.572 | | E(DIHE)=574.005 E(IMPR)=29.608 E(VDW )=1751.794 E(ELEC)=-27529.600 | | E(HARM)=37.634 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=36.638 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24235.727 grad(E)=0.603 E(BOND)=664.266 E(ANGL)=198.653 | | E(DIHE)=574.235 E(IMPR)=29.911 E(VDW )=1750.757 E(ELEC)=-27530.898 | | E(HARM)=38.637 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=36.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24274.364 grad(E)=0.677 E(BOND)=664.266 E(ANGL)=198.653 | | E(DIHE)=574.235 E(IMPR)=29.911 E(VDW )=1750.757 E(ELEC)=-27530.898 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=36.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-24269.641 grad(E)=2.161 E(BOND)=669.459 E(ANGL)=204.586 | | E(DIHE)=574.740 E(IMPR)=31.153 E(VDW )=1748.790 E(ELEC)=-27538.030 | | E(HARM)=0.095 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=36.692 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24276.045 grad(E)=0.598 E(BOND)=663.529 E(ANGL)=200.220 | | E(DIHE)=574.401 E(IMPR)=30.321 E(VDW )=1750.076 E(ELEC)=-27533.299 | | E(HARM)=0.011 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=36.506 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24277.953 grad(E)=0.459 E(BOND)=663.123 E(ANGL)=201.999 | | E(DIHE)=574.509 E(IMPR)=30.975 E(VDW )=1749.305 E(ELEC)=-27536.451 | | E(HARM)=0.043 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=36.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24278.440 grad(E)=0.675 E(BOND)=663.404 E(ANGL)=203.756 | | E(DIHE)=574.600 E(IMPR)=31.523 E(VDW )=1748.691 E(ELEC)=-27539.043 | | E(HARM)=0.091 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=36.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24280.433 grad(E)=0.738 E(BOND)=663.419 E(ANGL)=207.230 | | E(DIHE)=574.940 E(IMPR)=33.106 E(VDW )=1747.173 E(ELEC)=-27544.818 | | E(HARM)=0.280 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=35.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-24280.481 grad(E)=0.643 E(BOND)=663.218 E(ANGL)=206.703 | | E(DIHE)=574.894 E(IMPR)=32.891 E(VDW )=1747.369 E(ELEC)=-27544.047 | | E(HARM)=0.248 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=35.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-24282.959 grad(E)=0.533 E(BOND)=662.618 E(ANGL)=209.714 | | E(DIHE)=575.305 E(IMPR)=34.260 E(VDW )=1745.486 E(ELEC)=-27548.486 | | E(HARM)=0.471 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=35.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24283.217 grad(E)=0.718 E(BOND)=662.808 E(ANGL)=211.273 | | E(DIHE)=575.494 E(IMPR)=34.892 E(VDW )=1744.668 E(ELEC)=-27550.487 | | E(HARM)=0.605 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=35.363 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24285.831 grad(E)=0.658 E(BOND)=662.289 E(ANGL)=215.782 | | E(DIHE)=575.764 E(IMPR)=36.928 E(VDW )=1741.738 E(ELEC)=-27556.764 | | E(HARM)=1.183 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=35.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24285.835 grad(E)=0.633 E(BOND)=662.245 E(ANGL)=215.587 | | E(DIHE)=575.753 E(IMPR)=36.847 E(VDW )=1741.848 E(ELEC)=-27556.520 | | E(HARM)=1.156 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=35.041 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24288.376 grad(E)=0.541 E(BOND)=662.357 E(ANGL)=217.035 | | E(DIHE)=576.058 E(IMPR)=38.106 E(VDW )=1740.403 E(ELEC)=-27560.824 | | E(HARM)=1.698 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=34.546 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-24288.530 grad(E)=0.677 E(BOND)=662.749 E(ANGL)=217.609 | | E(DIHE)=576.154 E(IMPR)=38.507 E(VDW )=1739.974 E(ELEC)=-27562.163 | | E(HARM)=1.896 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=34.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24291.039 grad(E)=0.706 E(BOND)=663.391 E(ANGL)=220.158 | | E(DIHE)=576.680 E(IMPR)=40.019 E(VDW )=1738.573 E(ELEC)=-27569.057 | | E(HARM)=2.875 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=34.010 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24291.050 grad(E)=0.660 E(BOND)=663.244 E(ANGL)=219.967 | | E(DIHE)=576.647 E(IMPR)=39.923 E(VDW )=1738.656 E(ELEC)=-27568.626 | | E(HARM)=2.806 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=34.033 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24293.852 grad(E)=0.558 E(BOND)=663.431 E(ANGL)=221.508 | | E(DIHE)=576.949 E(IMPR)=41.031 E(VDW )=1738.235 E(ELEC)=-27574.844 | | E(HARM)=3.845 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=33.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24293.935 grad(E)=0.660 E(BOND)=663.773 E(ANGL)=221.931 | | E(DIHE)=577.013 E(IMPR)=41.264 E(VDW )=1738.164 E(ELEC)=-27576.125 | | E(HARM)=4.086 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=33.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0008 ----------------------- | Etotal =-24296.368 grad(E)=0.759 E(BOND)=663.842 E(ANGL)=223.468 | | E(DIHE)=577.593 E(IMPR)=42.277 E(VDW )=1738.495 E(ELEC)=-27583.496 | | E(HARM)=5.636 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=33.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24296.426 grad(E)=0.653 E(BOND)=663.608 E(ANGL)=223.184 | | E(DIHE)=577.515 E(IMPR)=42.139 E(VDW )=1738.440 E(ELEC)=-27582.517 | | E(HARM)=5.411 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=33.444 | | 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 811562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24298.531 grad(E)=0.794 E(BOND)=664.354 E(ANGL)=223.694 | | E(DIHE)=577.888 E(IMPR)=42.613 E(VDW )=1738.564 E(ELEC)=-27587.984 | | E(HARM)=6.862 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=33.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24298.574 grad(E)=0.695 E(BOND)=664.081 E(ANGL)=223.580 | | E(DIHE)=577.841 E(IMPR)=42.553 E(VDW )=1738.542 E(ELEC)=-27587.314 | | E(HARM)=6.671 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=33.246 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-24301.561 grad(E)=0.551 E(BOND)=663.862 E(ANGL)=223.923 | | E(DIHE)=578.189 E(IMPR)=42.820 E(VDW )=1737.966 E(ELEC)=-27591.877 | | E(HARM)=8.096 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=33.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24302.091 grad(E)=0.782 E(BOND)=664.466 E(ANGL)=224.420 | | E(DIHE)=578.414 E(IMPR)=43.010 E(VDW )=1737.653 E(ELEC)=-27594.787 | | E(HARM)=9.107 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=33.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24304.622 grad(E)=0.906 E(BOND)=664.037 E(ANGL)=225.529 | | E(DIHE)=578.919 E(IMPR)=43.345 E(VDW )=1736.636 E(ELEC)=-27600.864 | | E(HARM)=11.890 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=33.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24304.830 grad(E)=0.701 E(BOND)=663.669 E(ANGL)=225.153 | | E(DIHE)=578.808 E(IMPR)=43.263 E(VDW )=1736.834 E(ELEC)=-27599.544 | | E(HARM)=11.243 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=33.084 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-24307.316 grad(E)=0.525 E(BOND)=662.736 E(ANGL)=226.306 | | E(DIHE)=579.236 E(IMPR)=43.486 E(VDW )=1735.795 E(ELEC)=-27603.140 | | E(HARM)=13.134 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=33.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-24307.359 grad(E)=0.592 E(BOND)=662.767 E(ANGL)=226.546 | | E(DIHE)=579.301 E(IMPR)=43.523 E(VDW )=1735.650 E(ELEC)=-27603.676 | | E(HARM)=13.434 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=33.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24308.771 grad(E)=0.587 E(BOND)=662.436 E(ANGL)=227.512 | | E(DIHE)=579.714 E(IMPR)=43.810 E(VDW )=1734.343 E(ELEC)=-27606.832 | | E(HARM)=15.066 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=33.084 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-24308.845 grad(E)=0.468 E(BOND)=662.280 E(ANGL)=227.281 | | E(DIHE)=579.638 E(IMPR)=43.755 E(VDW )=1734.574 E(ELEC)=-27606.257 | | E(HARM)=14.758 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=33.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-24310.060 grad(E)=0.340 E(BOND)=661.614 E(ANGL)=228.277 | | E(DIHE)=579.831 E(IMPR)=43.855 E(VDW )=1733.746 E(ELEC)=-27607.976 | | E(HARM)=15.541 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=33.161 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-24310.210 grad(E)=0.445 E(BOND)=661.528 E(ANGL)=228.877 | | E(DIHE)=579.928 E(IMPR)=43.909 E(VDW )=1733.350 E(ELEC)=-27608.822 | | E(HARM)=15.941 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=33.198 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24310.975 grad(E)=0.580 E(BOND)=661.129 E(ANGL)=230.421 | | E(DIHE)=580.242 E(IMPR)=44.207 E(VDW )=1732.167 E(ELEC)=-27611.455 | | E(HARM)=16.981 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=33.221 | | 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= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-24311.103 grad(E)=0.405 E(BOND)=661.013 E(ANGL)=229.936 | | E(DIHE)=580.155 E(IMPR)=44.123 E(VDW )=1732.486 E(ELEC)=-27610.731 | | E(HARM)=16.688 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=33.212 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-24312.065 grad(E)=0.351 E(BOND)=661.029 E(ANGL)=230.604 | | E(DIHE)=580.329 E(IMPR)=44.348 E(VDW )=1731.682 E(ELEC)=-27612.563 | | E(HARM)=17.229 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=33.202 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-24312.154 grad(E)=0.462 E(BOND)=661.209 E(ANGL)=230.942 | | E(DIHE)=580.401 E(IMPR)=44.444 E(VDW )=1731.362 E(ELEC)=-27613.311 | | E(HARM)=17.459 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=33.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24313.026 grad(E)=0.463 E(BOND)=661.418 E(ANGL)=231.792 | | E(DIHE)=580.718 E(IMPR)=44.834 E(VDW )=1730.081 E(ELEC)=-27615.523 | | E(HARM)=18.222 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=33.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-24313.051 grad(E)=0.392 E(BOND)=661.301 E(ANGL)=231.641 | | E(DIHE)=580.672 E(IMPR)=44.776 E(VDW )=1730.262 E(ELEC)=-27615.204 | | E(HARM)=18.108 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=33.359 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-24313.879 grad(E)=0.328 E(BOND)=661.276 E(ANGL)=230.726 | | E(DIHE)=580.809 E(IMPR)=45.038 E(VDW )=1729.644 E(ELEC)=-27615.411 | | E(HARM)=18.489 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=33.449 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-24313.946 grad(E)=0.425 E(BOND)=661.416 E(ANGL)=230.431 | | E(DIHE)=580.862 E(IMPR)=45.141 E(VDW )=1729.415 E(ELEC)=-27615.489 | | E(HARM)=18.639 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=33.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24314.816 grad(E)=0.365 E(BOND)=662.075 E(ANGL)=229.414 | | E(DIHE)=581.148 E(IMPR)=45.553 E(VDW )=1728.738 E(ELEC)=-27616.507 | | E(HARM)=19.189 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=33.421 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27760 1.60122 36.48442 velocity [A/ps] : 0.00017 -0.00967 -0.00112 ang. mom. [amu A/ps] : -22198.91677 209670.39033 17456.45310 kin. ener. [Kcal/mol] : 0.03313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27760 1.60122 36.48442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22610.946 E(kin)=1723.059 temperature=98.745 | | Etotal =-24334.005 grad(E)=0.389 E(BOND)=662.075 E(ANGL)=229.414 | | E(DIHE)=581.148 E(IMPR)=45.553 E(VDW )=1728.738 E(ELEC)=-27616.507 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=33.421 | | 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 811445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20538.813 E(kin)=1440.170 temperature=82.533 | | Etotal =-21978.983 grad(E)=16.638 E(BOND)=1332.596 E(ANGL)=691.502 | | E(DIHE)=596.581 E(IMPR)=71.136 E(VDW )=1742.529 E(ELEC)=-26874.507 | | E(HARM)=415.699 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=40.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21398.730 E(kin)=1406.685 temperature=80.615 | | Etotal =-22805.414 grad(E)=12.990 E(BOND)=1013.235 E(ANGL)=534.647 | | E(DIHE)=588.646 E(IMPR)=59.761 E(VDW )=1788.661 E(ELEC)=-27184.694 | | E(HARM)=351.218 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=38.406 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=661.189 E(kin)=179.906 temperature=10.310 | | Etotal =573.732 grad(E)=2.523 E(BOND)=110.382 E(ANGL)=106.651 | | E(DIHE)=3.874 E(IMPR)=8.221 E(VDW )=46.598 E(ELEC)=298.317 | | E(HARM)=145.707 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20819.220 E(kin)=1792.891 temperature=102.747 | | Etotal =-22612.111 grad(E)=15.406 E(BOND)=987.288 E(ANGL)=646.435 | | E(DIHE)=611.179 E(IMPR)=64.062 E(VDW )=1788.818 E(ELEC)=-27135.326 | | E(HARM)=383.975 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=35.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20618.189 E(kin)=1804.519 temperature=103.414 | | Etotal =-22422.707 grad(E)=14.805 E(BOND)=1083.522 E(ANGL)=623.935 | | E(DIHE)=606.648 E(IMPR)=71.222 E(VDW )=1755.471 E(ELEC)=-27019.100 | | E(HARM)=415.239 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=35.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.364 E(kin)=145.154 temperature=8.319 | | Etotal =197.637 grad(E)=1.795 E(BOND)=105.161 E(ANGL)=77.750 | | E(DIHE)=4.492 E(IMPR)=3.866 E(VDW )=21.725 E(ELEC)=109.687 | | E(HARM)=24.879 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=1.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21008.459 E(kin)=1605.602 temperature=92.014 | | Etotal =-22614.061 grad(E)=13.898 E(BOND)=1048.379 E(ANGL)=579.291 | | E(DIHE)=597.647 E(IMPR)=65.492 E(VDW )=1772.066 E(ELEC)=-27101.897 | | E(HARM)=383.228 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=36.827 | | 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 100 steps ----------------------- | E(kin)+E(total)=615.532 E(kin)=257.460 temperature=14.755 | | Etotal =469.820 grad(E)=2.370 E(BOND)=113.387 E(ANGL)=103.454 | | E(DIHE)=9.930 E(IMPR)=8.608 E(VDW )=39.963 E(ELEC)=239.515 | | E(HARM)=109.314 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=2.926 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 811767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20744.286 E(kin)=1777.537 temperature=101.867 | | Etotal =-22521.823 grad(E)=14.140 E(BOND)=1043.186 E(ANGL)=564.991 | | E(DIHE)=612.887 E(IMPR)=63.579 E(VDW )=1801.812 E(ELEC)=-27039.464 | | E(HARM)=393.376 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=32.487 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20784.817 E(kin)=1732.287 temperature=99.274 | | Etotal =-22517.105 grad(E)=14.427 E(BOND)=1068.125 E(ANGL)=593.083 | | E(DIHE)=612.873 E(IMPR)=60.849 E(VDW )=1805.579 E(ELEC)=-27097.255 | | E(HARM)=397.095 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=36.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.992 E(kin)=105.666 temperature=6.056 | | Etotal =106.911 grad(E)=1.402 E(BOND)=82.780 E(ANGL)=47.934 | | E(DIHE)=0.732 E(IMPR)=1.716 E(VDW )=14.137 E(ELEC)=41.709 | | E(HARM)=17.573 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=3.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20933.912 E(kin)=1647.830 temperature=94.434 | | Etotal =-22581.742 grad(E)=14.074 E(BOND)=1054.961 E(ANGL)=583.888 | | E(DIHE)=602.722 E(IMPR)=63.944 E(VDW )=1783.237 E(ELEC)=-27100.350 | | E(HARM)=387.851 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=36.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=513.987 E(kin)=226.889 temperature=13.003 | | Etotal =391.220 grad(E)=2.112 E(BOND)=104.603 E(ANGL)=89.126 | | E(DIHE)=10.837 E(IMPR)=7.428 E(VDW )=37.160 E(ELEC)=197.052 | | E(HARM)=90.066 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=3.242 | | 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 811509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20843.282 E(kin)=1747.825 temperature=100.165 | | Etotal =-22591.107 grad(E)=14.194 E(BOND)=1053.817 E(ANGL)=592.403 | | E(DIHE)=599.323 E(IMPR)=64.155 E(VDW )=1765.475 E(ELEC)=-27095.337 | | E(HARM)=387.762 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=36.173 | | 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)=-20783.734 E(kin)=1762.577 temperature=101.010 | | Etotal =-22546.311 grad(E)=14.433 E(BOND)=1054.281 E(ANGL)=594.538 | | E(DIHE)=606.515 E(IMPR)=65.390 E(VDW )=1792.622 E(ELEC)=-27109.076 | | E(HARM)=405.401 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=38.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.707 E(kin)=69.693 temperature=3.994 | | Etotal =70.434 grad(E)=0.716 E(BOND)=71.022 E(ANGL)=25.937 | | E(DIHE)=3.675 E(IMPR)=0.746 E(VDW )=9.246 E(ELEC)=44.454 | | E(HARM)=12.289 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=1.752 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20896.367 E(kin)=1676.517 temperature=96.078 | | Etotal =-22572.884 grad(E)=14.164 E(BOND)=1054.791 E(ANGL)=586.551 | | E(DIHE)=603.670 E(IMPR)=64.306 E(VDW )=1785.583 E(ELEC)=-27102.531 | | E(HARM)=392.238 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=37.206 | | 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 200 steps ----------------------- | E(kin)+E(total)=449.994 E(kin)=205.651 temperature=11.785 | | Etotal =340.977 grad(E)=1.871 E(BOND)=97.301 E(ANGL)=78.403 | | E(DIHE)=9.703 E(IMPR)=6.474 E(VDW )=32.765 E(ELEC)=172.135 | | E(HARM)=78.610 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=3.012 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27661 1.60065 36.48267 velocity [A/ps] : 0.03553 0.02899 0.01541 ang. mom. [amu A/ps] : 23541.92449 47565.48112 66009.74803 kin. ener. [Kcal/mol] : 0.81845 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27661 1.60065 36.48267 velocity [A/ps] : 0.05496 -0.01495 -0.01742 ang. mom. [amu A/ps] : 118008.12891 283496.69038 -43208.64482 kin. ener. [Kcal/mol] : 1.24098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27661 1.60065 36.48267 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19477.138 E(kin)=3501.731 temperature=200.678 | | Etotal =-22978.869 grad(E)=13.829 E(BOND)=1053.817 E(ANGL)=592.403 | | E(DIHE)=599.323 E(IMPR)=64.155 E(VDW )=1765.475 E(ELEC)=-27095.337 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=36.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16942.869 E(kin)=3231.836 temperature=185.211 | | Etotal =-20174.705 grad(E)=22.746 E(BOND)=1769.693 E(ANGL)=1056.733 | | E(DIHE)=619.352 E(IMPR)=77.283 E(VDW )=1722.322 E(ELEC)=-26268.880 | | E(HARM)=804.617 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=35.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17964.771 E(kin)=3072.469 temperature=176.078 | | Etotal =-21037.240 grad(E)=20.111 E(BOND)=1490.890 E(ANGL)=918.368 | | E(DIHE)=609.541 E(IMPR)=72.845 E(VDW )=1776.438 E(ELEC)=-26637.018 | | E(HARM)=682.149 E(CDIH)=8.069 E(NCS )=0.000 E(NOE )=41.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=839.380 E(kin)=227.484 temperature=13.037 | | Etotal =716.922 grad(E)=1.801 E(BOND)=130.588 E(ANGL)=114.315 | | E(DIHE)=4.230 E(IMPR)=4.133 E(VDW )=49.772 E(ELEC)=293.645 | | E(HARM)=271.333 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=4.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17155.644 E(kin)=3598.846 temperature=206.243 | | Etotal =-20754.490 grad(E)=21.911 E(BOND)=1546.517 E(ANGL)=1037.672 | | E(DIHE)=624.603 E(IMPR)=82.584 E(VDW )=1871.732 E(ELEC)=-26689.143 | | E(HARM)=719.227 E(CDIH)=12.895 E(NCS )=0.000 E(NOE )=39.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16964.899 E(kin)=3535.964 temperature=202.640 | | Etotal =-20500.863 grad(E)=21.733 E(BOND)=1616.781 E(ANGL)=1019.489 | | E(DIHE)=624.318 E(IMPR)=82.318 E(VDW )=1820.109 E(ELEC)=-26487.797 | | E(HARM)=775.228 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=40.057 | | 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)=95.574 E(kin)=128.202 temperature=7.347 | | Etotal =174.798 grad(E)=1.099 E(BOND)=96.152 E(ANGL)=65.753 | | E(DIHE)=1.880 E(IMPR)=2.205 E(VDW )=39.670 E(ELEC)=139.261 | | E(HARM)=27.049 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=2.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17464.835 E(kin)=3304.216 temperature=189.359 | | Etotal =-20769.052 grad(E)=20.922 E(BOND)=1553.836 E(ANGL)=968.929 | | E(DIHE)=616.930 E(IMPR)=77.581 E(VDW )=1798.274 E(ELEC)=-26562.408 | | E(HARM)=728.688 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=40.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=778.962 E(kin)=296.309 temperature=16.981 | | Etotal =586.678 grad(E)=1.698 E(BOND)=130.810 E(ANGL)=106.076 | | E(DIHE)=8.081 E(IMPR)=5.780 E(VDW )=50.023 E(ELEC)=241.614 | | E(HARM)=198.349 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=3.949 | | 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 811464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17082.888 E(kin)=3458.748 temperature=198.214 | | Etotal =-20541.636 grad(E)=21.830 E(BOND)=1647.896 E(ANGL)=990.072 | | E(DIHE)=618.038 E(IMPR)=72.737 E(VDW )=1788.370 E(ELEC)=-26463.691 | | E(HARM)=755.129 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=42.545 | | 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)=-17149.736 E(kin)=3473.533 temperature=199.062 | | Etotal =-20623.268 grad(E)=21.456 E(BOND)=1606.598 E(ANGL)=997.761 | | E(DIHE)=623.733 E(IMPR)=78.553 E(VDW )=1819.057 E(ELEC)=-26572.855 | | E(HARM)=772.279 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=42.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.807 E(kin)=97.531 temperature=5.589 | | Etotal =108.436 grad(E)=0.916 E(BOND)=85.254 E(ANGL)=50.254 | | E(DIHE)=2.050 E(IMPR)=2.950 E(VDW )=18.909 E(ELEC)=63.366 | | E(HARM)=26.678 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17359.802 E(kin)=3360.655 temperature=192.593 | | Etotal =-20720.457 grad(E)=21.100 E(BOND)=1571.423 E(ANGL)=978.539 | | E(DIHE)=619.197 E(IMPR)=77.905 E(VDW )=1805.201 E(ELEC)=-26565.890 | | E(HARM)=743.218 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=41.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=653.718 E(kin)=260.910 temperature=14.952 | | Etotal =487.958 grad(E)=1.505 E(BOND)=120.204 E(ANGL)=92.347 | | E(DIHE)=7.431 E(IMPR)=5.038 E(VDW )=43.398 E(ELEC)=200.701 | | E(HARM)=163.975 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=3.790 | | 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 810964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17240.255 E(kin)=3742.083 temperature=214.452 | | Etotal =-20982.338 grad(E)=19.810 E(BOND)=1434.513 E(ANGL)=899.151 | | E(DIHE)=609.827 E(IMPR)=71.381 E(VDW )=1826.185 E(ELEC)=-26613.900 | | E(HARM)=737.492 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=45.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17126.783 E(kin)=3523.120 temperature=201.903 | | Etotal =-20649.903 grad(E)=21.417 E(BOND)=1586.123 E(ANGL)=1002.725 | | E(DIHE)=614.709 E(IMPR)=77.393 E(VDW )=1814.984 E(ELEC)=-26556.123 | | E(HARM)=755.129 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=47.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.995 E(kin)=85.856 temperature=4.920 | | Etotal =102.692 grad(E)=0.736 E(BOND)=79.480 E(ANGL)=41.435 | | E(DIHE)=1.768 E(IMPR)=4.256 E(VDW )=23.570 E(ELEC)=89.530 | | E(HARM)=10.870 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=3.051 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17301.547 E(kin)=3401.271 temperature=194.921 | | Etotal =-20702.819 grad(E)=21.179 E(BOND)=1575.098 E(ANGL)=984.586 | | E(DIHE)=618.075 E(IMPR)=77.777 E(VDW )=1807.647 E(ELEC)=-26563.448 | | E(HARM)=746.196 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=42.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=575.309 E(kin)=240.515 temperature=13.783 | | Etotal =426.787 grad(E)=1.361 E(BOND)=111.609 E(ANGL)=83.276 | | E(DIHE)=6.780 E(IMPR)=4.859 E(VDW )=39.615 E(ELEC)=179.534 | | E(HARM)=142.204 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=4.382 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27813 1.60279 36.48121 velocity [A/ps] : 0.01350 0.00125 0.03039 ang. mom. [amu A/ps] : -13612.35426 61778.11470 18949.67062 kin. ener. [Kcal/mol] : 0.38729 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27813 1.60279 36.48121 velocity [A/ps] : -0.00945 0.00807 -0.04385 ang. mom. [amu A/ps] : -72352.37324 164819.48216 -29538.80568 kin. ener. [Kcal/mol] : 0.72660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27813 1.60279 36.48121 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16540.087 E(kin)=5179.743 temperature=296.841 | | Etotal =-21719.830 grad(E)=19.365 E(BOND)=1434.513 E(ANGL)=899.151 | | E(DIHE)=609.827 E(IMPR)=71.381 E(VDW )=1826.185 E(ELEC)=-26613.900 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=45.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13198.753 E(kin)=4951.756 temperature=283.776 | | Etotal =-18150.509 grad(E)=27.542 E(BOND)=2318.959 E(ANGL)=1456.628 | | E(DIHE)=628.991 E(IMPR)=92.063 E(VDW )=1784.266 E(ELEC)=-25727.606 | | E(HARM)=1237.252 E(CDIH)=12.778 E(NCS )=0.000 E(NOE )=46.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14569.618 E(kin)=4684.774 temperature=268.476 | | Etotal =-19254.392 grad(E)=25.242 E(BOND)=1982.801 E(ANGL)=1289.061 | | E(DIHE)=618.551 E(IMPR)=80.912 E(VDW )=1850.955 E(ELEC)=-26146.616 | | E(HARM)=1010.254 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=49.195 | | 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)=1103.345 E(kin)=276.960 temperature=15.872 | | Etotal =950.699 grad(E)=1.804 E(BOND)=162.298 E(ANGL)=143.448 | | E(DIHE)=4.589 E(IMPR)=6.059 E(VDW )=77.201 E(ELEC)=370.126 | | E(HARM)=410.043 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=5.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13444.929 E(kin)=5358.241 temperature=307.071 | | Etotal =-18803.170 grad(E)=27.166 E(BOND)=2065.746 E(ANGL)=1464.231 | | E(DIHE)=642.738 E(IMPR)=90.144 E(VDW )=1874.235 E(ELEC)=-26139.180 | | E(HARM)=1147.652 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=40.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13187.832 E(kin)=5287.176 temperature=302.998 | | Etotal =-18475.008 grad(E)=27.120 E(BOND)=2171.367 E(ANGL)=1446.859 | | E(DIHE)=638.936 E(IMPR)=93.943 E(VDW )=1818.625 E(ELEC)=-25863.776 | | E(HARM)=1162.512 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=44.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.434 E(kin)=138.519 temperature=7.938 | | Etotal =213.669 grad(E)=0.844 E(BOND)=116.011 E(ANGL)=70.247 | | E(DIHE)=4.235 E(IMPR)=4.461 E(VDW )=31.985 E(ELEC)=178.646 | | E(HARM)=26.844 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=5.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13878.725 E(kin)=4985.975 temperature=285.737 | | Etotal =-18864.700 grad(E)=26.181 E(BOND)=2077.084 E(ANGL)=1367.960 | | E(DIHE)=628.744 E(IMPR)=87.427 E(VDW )=1834.790 E(ELEC)=-26005.196 | | E(HARM)=1086.383 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=46.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1046.072 E(kin)=372.383 temperature=21.341 | | Etotal =791.582 grad(E)=1.693 E(BOND)=169.672 E(ANGL)=137.772 | | E(DIHE)=11.108 E(IMPR)=8.411 E(VDW )=61.260 E(ELEC)=323.193 | | E(HARM)=300.373 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=5.639 | | 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 810627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13397.554 E(kin)=5109.361 temperature=292.808 | | Etotal =-18506.914 grad(E)=27.214 E(BOND)=2108.072 E(ANGL)=1445.369 | | E(DIHE)=642.490 E(IMPR)=86.300 E(VDW )=1862.424 E(ELEC)=-25879.080 | | E(HARM)=1166.194 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=51.113 | | 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)=-13496.944 E(kin)=5219.512 temperature=299.121 | | Etotal =-18716.456 grad(E)=26.705 E(BOND)=2134.023 E(ANGL)=1397.327 | | E(DIHE)=642.520 E(IMPR)=87.378 E(VDW )=1870.302 E(ELEC)=-26066.046 | | E(HARM)=1154.583 E(CDIH)=13.168 E(NCS )=0.000 E(NOE )=50.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.768 E(kin)=108.033 temperature=6.191 | | Etotal =121.427 grad(E)=0.767 E(BOND)=104.326 E(ANGL)=62.559 | | E(DIHE)=1.035 E(IMPR)=3.215 E(VDW )=17.290 E(ELEC)=82.331 | | E(HARM)=18.128 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=4.072 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13751.465 E(kin)=5063.821 temperature=290.198 | | Etotal =-18815.286 grad(E)=26.355 E(BOND)=2096.063 E(ANGL)=1377.749 | | E(DIHE)=633.336 E(IMPR)=87.411 E(VDW )=1846.628 E(ELEC)=-26025.479 | | E(HARM)=1109.116 E(CDIH)=11.879 E(NCS )=0.000 E(NOE )=48.012 | | 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 150 steps ----------------------- | E(kin)+E(total)=873.219 E(kin)=329.327 temperature=18.873 | | Etotal =653.860 grad(E)=1.472 E(BOND)=153.431 E(ANGL)=118.955 | | E(DIHE)=11.171 E(IMPR)=7.114 E(VDW )=53.682 E(ELEC)=269.663 | | E(HARM)=247.573 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13543.737 E(kin)=5497.081 temperature=315.028 | | Etotal =-19040.817 grad(E)=25.276 E(BOND)=1977.194 E(ANGL)=1299.033 | | E(DIHE)=635.095 E(IMPR)=88.343 E(VDW )=1867.963 E(ELEC)=-26090.954 | | E(HARM)=1118.100 E(CDIH)=12.538 E(NCS )=0.000 E(NOE )=51.870 | | 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)=-13395.659 E(kin)=5268.479 temperature=301.927 | | Etotal =-18664.138 grad(E)=26.816 E(BOND)=2133.507 E(ANGL)=1410.746 | | E(DIHE)=638.850 E(IMPR)=87.180 E(VDW )=1881.324 E(ELEC)=-26036.866 | | E(HARM)=1163.093 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=46.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.279 E(kin)=95.528 temperature=5.475 | | Etotal =127.284 grad(E)=0.796 E(BOND)=101.672 E(ANGL)=59.948 | | E(DIHE)=2.406 E(IMPR)=4.124 E(VDW )=22.155 E(ELEC)=90.147 | | E(HARM)=19.564 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=4.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13662.513 E(kin)=5114.985 temperature=293.130 | | Etotal =-18777.499 grad(E)=26.471 E(BOND)=2105.424 E(ANGL)=1385.998 | | E(DIHE)=634.714 E(IMPR)=87.353 E(VDW )=1855.302 E(ELEC)=-26028.326 | | E(HARM)=1122.610 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=47.602 | | 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 200 steps ----------------------- | E(kin)+E(total)=772.224 E(kin)=302.452 temperature=17.333 | | Etotal =573.571 grad(E)=1.350 E(BOND)=143.188 E(ANGL)=108.237 | | E(DIHE)=10.037 E(IMPR)=6.498 E(VDW )=50.098 E(ELEC)=237.896 | | E(HARM)=215.896 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27973 1.59872 36.48309 velocity [A/ps] : -0.01649 -0.00099 0.02023 ang. mom. [amu A/ps] :-211531.61845 193495.61707 223169.19768 kin. ener. [Kcal/mol] : 0.23866 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27973 1.59872 36.48309 velocity [A/ps] : -0.05501 -0.01355 0.02356 ang. mom. [amu A/ps] :-152279.38985 245290.75062 -55274.88649 kin. ener. [Kcal/mol] : 1.31688 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27973 1.59872 36.48309 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13149.148 E(kin)=7009.769 temperature=401.717 | | Etotal =-20158.917 grad(E)=24.721 E(BOND)=1977.194 E(ANGL)=1299.033 | | E(DIHE)=635.095 E(IMPR)=88.343 E(VDW )=1867.963 E(ELEC)=-26090.954 | | E(HARM)=0.000 E(CDIH)=12.538 E(NCS )=0.000 E(NOE )=51.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9369.843 E(kin)=6788.975 temperature=389.064 | | Etotal =-16158.818 grad(E)=32.068 E(BOND)=2758.235 E(ANGL)=1933.240 | | E(DIHE)=643.770 E(IMPR)=107.155 E(VDW )=1686.669 E(ELEC)=-24994.677 | | E(HARM)=1629.282 E(CDIH)=22.131 E(NCS )=0.000 E(NOE )=55.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10989.901 E(kin)=6358.109 temperature=364.372 | | Etotal =-17348.011 grad(E)=29.810 E(BOND)=2476.584 E(ANGL)=1737.786 | | E(DIHE)=639.188 E(IMPR)=100.155 E(VDW )=1815.145 E(ELEC)=-25507.389 | | E(HARM)=1321.615 E(CDIH)=14.949 E(NCS )=0.000 E(NOE )=53.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1268.141 E(kin)=302.793 temperature=17.352 | | Etotal =1126.344 grad(E)=1.722 E(BOND)=173.292 E(ANGL)=161.875 | | E(DIHE)=4.336 E(IMPR)=10.266 E(VDW )=119.211 E(ELEC)=411.777 | | E(HARM)=542.847 E(CDIH)=4.340 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 808459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9706.655 E(kin)=7014.220 temperature=401.972 | | Etotal =-16720.875 grad(E)=31.837 E(BOND)=2728.068 E(ANGL)=1920.375 | | E(DIHE)=652.402 E(IMPR)=108.683 E(VDW )=1975.069 E(ELEC)=-25595.151 | | E(HARM)=1435.333 E(CDIH)=11.979 E(NCS )=0.000 E(NOE )=42.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9435.119 E(kin)=7042.521 temperature=403.594 | | Etotal =-16477.640 grad(E)=31.623 E(BOND)=2714.035 E(ANGL)=1891.928 | | E(DIHE)=649.456 E(IMPR)=113.342 E(VDW )=1826.119 E(ELEC)=-25259.637 | | E(HARM)=1514.730 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=56.137 | | 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)=138.317 E(kin)=129.634 temperature=7.429 | | Etotal =214.314 grad(E)=0.898 E(BOND)=92.950 E(ANGL)=80.743 | | E(DIHE)=2.203 E(IMPR)=5.739 E(VDW )=76.329 E(ELEC)=164.961 | | E(HARM)=52.858 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=9.889 | | 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)=-10212.510 E(kin)=6700.315 temperature=383.983 | | Etotal =-16912.825 grad(E)=30.716 E(BOND)=2595.310 E(ANGL)=1814.857 | | E(DIHE)=644.322 E(IMPR)=106.748 E(VDW )=1820.632 E(ELEC)=-25383.513 | | E(HARM)=1418.172 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=55.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1190.795 E(kin)=413.943 temperature=23.722 | | Etotal =920.150 grad(E)=1.645 E(BOND)=182.840 E(ANGL)=149.337 | | E(DIHE)=6.179 E(IMPR)=10.613 E(VDW )=100.244 E(ELEC)=337.241 | | E(HARM)=397.570 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=10.317 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9615.921 E(kin)=6938.664 temperature=397.642 | | Etotal =-16554.585 grad(E)=31.390 E(BOND)=2679.844 E(ANGL)=1869.023 | | E(DIHE)=654.545 E(IMPR)=111.168 E(VDW )=1945.527 E(ELEC)=-25345.063 | | E(HARM)=1467.330 E(CDIH)=16.431 E(NCS )=0.000 E(NOE )=46.609 | | 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)=-9723.356 E(kin)=6961.136 temperature=398.930 | | Etotal =-16684.492 grad(E)=31.234 E(BOND)=2666.815 E(ANGL)=1854.721 | | E(DIHE)=652.695 E(IMPR)=105.544 E(VDW )=1920.452 E(ELEC)=-25418.878 | | E(HARM)=1467.789 E(CDIH)=16.399 E(NCS )=0.000 E(NOE )=49.970 | | 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)=51.862 E(kin)=95.032 temperature=5.446 | | Etotal =114.534 grad(E)=0.608 E(BOND)=103.184 E(ANGL)=63.280 | | E(DIHE)=2.524 E(IMPR)=2.590 E(VDW )=21.145 E(ELEC)=81.676 | | E(HARM)=33.484 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=5.512 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10049.459 E(kin)=6787.256 temperature=388.965 | | Etotal =-16836.714 grad(E)=30.889 E(BOND)=2619.145 E(ANGL)=1828.145 | | E(DIHE)=647.113 E(IMPR)=106.347 E(VDW )=1853.906 E(ELEC)=-25395.301 | | E(HARM)=1434.711 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=53.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=999.699 E(kin)=363.814 temperature=20.849 | | Etotal =761.846 grad(E)=1.409 E(BOND)=164.232 E(ANGL)=128.668 | | E(DIHE)=6.570 E(IMPR)=8.812 E(VDW )=95.197 E(ELEC)=279.862 | | E(HARM)=326.029 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=9.317 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9797.955 E(kin)=7227.678 temperature=414.205 | | Etotal =-17025.634 grad(E)=30.273 E(BOND)=2470.710 E(ANGL)=1779.515 | | E(DIHE)=649.029 E(IMPR)=106.808 E(VDW )=1840.257 E(ELEC)=-25357.915 | | E(HARM)=1416.056 E(CDIH)=8.456 E(NCS )=0.000 E(NOE )=61.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9664.282 E(kin)=7016.881 temperature=402.124 | | Etotal =-16681.163 grad(E)=31.271 E(BOND)=2659.634 E(ANGL)=1867.937 | | E(DIHE)=653.705 E(IMPR)=111.797 E(VDW )=1858.123 E(ELEC)=-25384.236 | | E(HARM)=1483.496 E(CDIH)=14.838 E(NCS )=0.000 E(NOE )=53.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.979 E(kin)=88.070 temperature=5.047 | | Etotal =112.734 grad(E)=0.584 E(BOND)=93.072 E(ANGL)=45.990 | | E(DIHE)=3.247 E(IMPR)=2.668 E(VDW )=33.991 E(ELEC)=86.311 | | E(HARM)=31.301 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=4.104 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9953.164 E(kin)=6844.662 temperature=392.255 | | Etotal =-16797.826 grad(E)=30.985 E(BOND)=2629.267 E(ANGL)=1838.093 | | E(DIHE)=648.761 E(IMPR)=107.709 E(VDW )=1854.960 E(ELEC)=-25392.535 | | E(HARM)=1446.907 E(CDIH)=15.609 E(NCS )=0.000 E(NOE )=53.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=881.970 E(kin)=333.310 temperature=19.101 | | Etotal =665.599 grad(E)=1.266 E(BOND)=150.672 E(ANGL)=115.075 | | E(DIHE)=6.569 E(IMPR)=8.098 E(VDW )=84.196 E(ELEC)=246.226 | | E(HARM)=283.571 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=8.326 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27669 1.59994 36.48491 velocity [A/ps] : 0.01441 -0.04381 -0.01289 ang. mom. [amu A/ps] : 266049.64644 355028.06814-217702.07383 kin. ener. [Kcal/mol] : 0.80200 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2277 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27669 1.59994 36.48491 velocity [A/ps] : 0.02638 -0.03352 0.03374 ang. mom. [amu A/ps] : 208131.95948-564669.84367-157223.27450 kin. ener. [Kcal/mol] : 1.03462 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27669 1.59994 36.48491 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9709.470 E(kin)=8732.219 temperature=500.427 | | Etotal =-18441.690 grad(E)=29.739 E(BOND)=2470.710 E(ANGL)=1779.515 | | E(DIHE)=649.029 E(IMPR)=106.808 E(VDW )=1840.257 E(ELEC)=-25357.915 | | E(HARM)=0.000 E(CDIH)=8.456 E(NCS )=0.000 E(NOE )=61.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5686.509 E(kin)=8408.633 temperature=481.883 | | Etotal =-14095.142 grad(E)=35.978 E(BOND)=3348.105 E(ANGL)=2384.239 | | E(DIHE)=655.263 E(IMPR)=131.470 E(VDW )=1647.930 E(ELEC)=-24424.831 | | E(HARM)=2085.461 E(CDIH)=13.684 E(NCS )=0.000 E(NOE )=63.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7469.361 E(kin)=8057.790 temperature=461.777 | | Etotal =-15527.150 grad(E)=33.760 E(BOND)=2998.188 E(ANGL)=2125.846 | | E(DIHE)=650.359 E(IMPR)=116.643 E(VDW )=1820.260 E(ELEC)=-24943.596 | | E(HARM)=1619.488 E(CDIH)=16.406 E(NCS )=0.000 E(NOE )=69.257 | | 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)=1367.753 E(kin)=309.079 temperature=17.713 | | Etotal =1251.717 grad(E)=1.539 E(BOND)=197.768 E(ANGL)=168.206 | | E(DIHE)=6.297 E(IMPR)=9.763 E(VDW )=141.843 E(ELEC)=398.747 | | E(HARM)=693.829 E(CDIH)=3.194 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 | ------------------------------------------------------------------------------- NBONDS: found 809370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5861.177 E(kin)=8827.963 temperature=505.914 | | Etotal =-14689.140 grad(E)=35.744 E(BOND)=3296.975 E(ANGL)=2341.164 | | E(DIHE)=659.657 E(IMPR)=126.107 E(VDW )=1779.175 E(ELEC)=-24765.336 | | E(HARM)=1791.507 E(CDIH)=20.837 E(NCS )=0.000 E(NOE )=60.775 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5645.176 E(kin)=8765.837 temperature=502.354 | | Etotal =-14411.013 grad(E)=35.625 E(BOND)=3262.218 E(ANGL)=2363.818 | | E(DIHE)=661.596 E(IMPR)=132.003 E(VDW )=1716.213 E(ELEC)=-24481.157 | | E(HARM)=1849.750 E(CDIH)=19.761 E(NCS )=0.000 E(NOE )=64.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.147 E(kin)=129.631 temperature=7.429 | | Etotal =197.582 grad(E)=0.510 E(BOND)=132.092 E(ANGL)=63.833 | | E(DIHE)=4.989 E(IMPR)=4.305 E(VDW )=48.292 E(ELEC)=146.156 | | E(HARM)=80.088 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=5.967 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6557.268 E(kin)=8411.813 temperature=482.065 | | Etotal =-14969.082 grad(E)=34.693 E(BOND)=3130.203 E(ANGL)=2244.832 | | E(DIHE)=655.978 E(IMPR)=124.323 E(VDW )=1768.237 E(ELEC)=-24712.376 | | E(HARM)=1734.619 E(CDIH)=18.083 E(NCS )=0.000 E(NOE )=67.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1332.382 E(kin)=426.028 temperature=24.415 | | Etotal =1055.631 grad(E)=1.478 E(BOND)=213.794 E(ANGL)=174.188 | | E(DIHE)=7.990 E(IMPR)=10.766 E(VDW )=118.034 E(ELEC)=379.002 | | E(HARM)=507.111 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=7.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5851.678 E(kin)=8655.608 temperature=496.037 | | Etotal =-14507.286 grad(E)=35.494 E(BOND)=3185.751 E(ANGL)=2380.031 | | E(DIHE)=671.382 E(IMPR)=120.123 E(VDW )=1877.006 E(ELEC)=-24667.837 | | E(HARM)=1842.836 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=68.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5933.235 E(kin)=8717.443 temperature=499.581 | | Etotal =-14650.678 grad(E)=35.276 E(BOND)=3206.247 E(ANGL)=2306.586 | | E(DIHE)=662.226 E(IMPR)=117.964 E(VDW )=1840.304 E(ELEC)=-24712.714 | | E(HARM)=1848.532 E(CDIH)=18.872 E(NCS )=0.000 E(NOE )=61.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.559 E(kin)=92.096 temperature=5.278 | | Etotal =104.467 grad(E)=0.389 E(BOND)=114.273 E(ANGL)=51.386 | | E(DIHE)=5.068 E(IMPR)=3.628 E(VDW )=41.347 E(ELEC)=92.453 | | E(HARM)=46.696 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=8.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6349.257 E(kin)=8513.690 temperature=487.904 | | Etotal =-14862.947 grad(E)=34.887 E(BOND)=3155.551 E(ANGL)=2265.416 | | E(DIHE)=658.060 E(IMPR)=122.203 E(VDW )=1792.259 E(ELEC)=-24712.489 | | E(HARM)=1772.590 E(CDIH)=18.346 E(NCS )=0.000 E(NOE )=65.115 | | 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 150 steps ----------------------- | E(kin)+E(total)=1127.335 E(kin)=380.243 temperature=21.791 | | Etotal =876.967 grad(E)=1.258 E(BOND)=190.026 E(ANGL)=148.174 | | E(DIHE)=7.733 E(IMPR)=9.521 E(VDW )=104.939 E(ELEC)=314.024 | | E(HARM)=418.392 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=8.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6007.285 E(kin)=8965.974 temperature=513.823 | | Etotal =-14973.259 grad(E)=34.182 E(BOND)=2981.557 E(ANGL)=2230.508 | | E(DIHE)=664.190 E(IMPR)=124.852 E(VDW )=1788.657 E(ELEC)=-24571.699 | | E(HARM)=1726.245 E(CDIH)=20.185 E(NCS )=0.000 E(NOE )=62.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5886.560 E(kin)=8756.838 temperature=501.838 | | Etotal =-14643.398 grad(E)=35.208 E(BOND)=3207.785 E(ANGL)=2320.333 | | E(DIHE)=666.888 E(IMPR)=124.447 E(VDW )=1843.315 E(ELEC)=-24681.661 | | E(HARM)=1796.828 E(CDIH)=16.713 E(NCS )=0.000 E(NOE )=61.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.603 E(kin)=95.462 temperature=5.471 | | Etotal =116.681 grad(E)=0.532 E(BOND)=133.972 E(ANGL)=61.336 | | E(DIHE)=2.155 E(IMPR)=2.829 E(VDW )=34.592 E(ELEC)=97.267 | | E(HARM)=41.047 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6233.583 E(kin)=8574.477 temperature=491.387 | | Etotal =-14808.060 grad(E)=34.967 E(BOND)=3168.610 E(ANGL)=2279.146 | | E(DIHE)=660.267 E(IMPR)=122.764 E(VDW )=1805.023 E(ELEC)=-24704.782 | | E(HARM)=1778.649 E(CDIH)=17.938 E(NCS )=0.000 E(NOE )=64.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=996.956 E(kin)=349.001 temperature=20.001 | | Etotal =767.623 grad(E)=1.130 E(BOND)=179.112 E(ANGL)=134.062 | | E(DIHE)=7.786 E(IMPR)=8.422 E(VDW )=95.116 E(ELEC)=276.589 | | E(HARM)=363.070 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=8.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.01544 0.01185 -0.01456 ang. mom. [amu A/ps] : 214566.05034-103743.33413-267244.54545 kin. ener. [Kcal/mol] : 0.20664 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: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 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= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.07562 0.05757 0.04857 ang. mom. [amu A/ps] : -65832.46973 -33734.97049-289351.73338 kin. ener. [Kcal/mol] : 3.98454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/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 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 809885 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)=-6692.342 E(kin)=8678.782 temperature=497.365 | | Etotal =-15371.124 grad(E)=33.729 E(BOND)=2981.557 E(ANGL)=2230.508 | | E(DIHE)=1992.569 E(IMPR)=124.852 E(VDW )=1788.657 E(ELEC)=-24571.699 | | E(HARM)=0.000 E(CDIH)=20.185 E(NCS )=0.000 E(NOE )=62.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5330.619 E(kin)=8581.110 temperature=491.768 | | Etotal =-13911.729 grad(E)=35.572 E(BOND)=3042.163 E(ANGL)=2582.648 | | E(DIHE)=1835.377 E(IMPR)=147.908 E(VDW )=1450.110 E(ELEC)=-23061.010 | | E(HARM)=0.000 E(CDIH)=28.323 E(NCS )=0.000 E(NOE )=62.753 | | 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)=-5965.907 E(kin)=8556.085 temperature=490.333 | | Etotal =-14521.992 grad(E)=34.400 E(BOND)=3136.028 E(ANGL)=2364.215 | | E(DIHE)=1881.560 E(IMPR)=140.507 E(VDW )=1849.989 E(ELEC)=-23978.298 | | E(HARM)=0.000 E(CDIH)=23.068 E(NCS )=0.000 E(NOE )=60.939 | | 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)=449.769 E(kin)=89.998 temperature=5.158 | | Etotal =434.651 grad(E)=0.545 E(BOND)=94.873 E(ANGL)=98.425 | | E(DIHE)=36.328 E(IMPR)=9.410 E(VDW )=194.708 E(ELEC)=482.462 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=9.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4572.712 E(kin)=8681.919 temperature=497.545 | | Etotal =-13254.631 grad(E)=35.938 E(BOND)=3087.161 E(ANGL)=2693.627 | | E(DIHE)=1892.071 E(IMPR)=182.667 E(VDW )=821.740 E(ELEC)=-22031.241 | | E(HARM)=0.000 E(CDIH)=19.963 E(NCS )=0.000 E(NOE )=79.381 | | 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)=-4937.326 E(kin)=8636.246 temperature=494.927 | | Etotal =-13573.573 grad(E)=35.304 E(BOND)=3214.445 E(ANGL)=2543.903 | | E(DIHE)=1857.662 E(IMPR)=168.636 E(VDW )=1097.752 E(ELEC)=-22549.778 | | E(HARM)=0.000 E(CDIH)=22.859 E(NCS )=0.000 E(NOE )=70.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.895 E(kin)=83.527 temperature=4.787 | | Etotal =243.308 grad(E)=0.549 E(BOND)=111.405 E(ANGL)=75.035 | | E(DIHE)=19.890 E(IMPR)=10.138 E(VDW )=180.608 E(ELEC)=331.643 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=7.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5451.617 E(kin)=8596.166 temperature=492.630 | | Etotal =-14047.782 grad(E)=34.852 E(BOND)=3175.237 E(ANGL)=2454.059 | | E(DIHE)=1869.611 E(IMPR)=154.571 E(VDW )=1473.870 E(ELEC)=-23264.038 | | E(HARM)=0.000 E(CDIH)=22.963 E(NCS )=0.000 E(NOE )=65.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=627.455 E(kin)=95.628 temperature=5.480 | | Etotal =590.707 grad(E)=0.710 E(BOND)=110.650 E(ANGL)=125.423 | | E(DIHE)=31.630 E(IMPR)=17.131 E(VDW )=420.393 E(ELEC)=825.558 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=9.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4221.430 E(kin)=8702.418 temperature=498.720 | | Etotal =-12923.848 grad(E)=36.060 E(BOND)=3189.622 E(ANGL)=2732.898 | | E(DIHE)=1860.313 E(IMPR)=202.401 E(VDW )=659.201 E(ELEC)=-21663.090 | | E(HARM)=0.000 E(CDIH)=25.602 E(NCS )=0.000 E(NOE )=69.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4399.033 E(kin)=8681.694 temperature=497.532 | | Etotal =-13080.727 grad(E)=35.829 E(BOND)=3273.276 E(ANGL)=2652.526 | | E(DIHE)=1875.099 E(IMPR)=188.806 E(VDW )=722.957 E(ELEC)=-21887.230 | | E(HARM)=0.000 E(CDIH)=20.781 E(NCS )=0.000 E(NOE )=73.057 | | 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)=121.932 E(kin)=91.717 temperature=5.256 | | Etotal =149.394 grad(E)=0.582 E(BOND)=103.329 E(ANGL)=68.263 | | E(DIHE)=10.691 E(IMPR)=6.797 E(VDW )=41.655 E(ELEC)=155.063 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=10.596 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5100.756 E(kin)=8624.675 temperature=494.264 | | Etotal =-13725.431 grad(E)=35.178 E(BOND)=3207.916 E(ANGL)=2520.215 | | E(DIHE)=1871.440 E(IMPR)=165.983 E(VDW )=1223.566 E(ELEC)=-22805.102 | | E(HARM)=0.000 E(CDIH)=22.236 E(NCS )=0.000 E(NOE )=68.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=716.680 E(kin)=102.596 temperature=5.880 | | Etotal =669.242 grad(E)=0.813 E(BOND)=117.716 E(ANGL)=144.200 | | E(DIHE)=26.679 E(IMPR)=21.714 E(VDW )=493.663 E(ELEC)=940.012 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=10.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4150.230 E(kin)=8678.427 temperature=497.345 | | Etotal =-12828.657 grad(E)=36.290 E(BOND)=3317.062 E(ANGL)=2698.821 | | E(DIHE)=1867.884 E(IMPR)=178.248 E(VDW )=632.908 E(ELEC)=-21604.003 | | E(HARM)=0.000 E(CDIH)=27.253 E(NCS )=0.000 E(NOE )=53.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4144.450 E(kin)=8718.016 temperature=499.613 | | Etotal =-12862.466 grad(E)=36.030 E(BOND)=3285.016 E(ANGL)=2681.590 | | E(DIHE)=1858.607 E(IMPR)=181.410 E(VDW )=611.793 E(ELEC)=-21569.465 | | E(HARM)=0.000 E(CDIH)=24.288 E(NCS )=0.000 E(NOE )=64.294 | | 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)=39.137 E(kin)=71.481 temperature=4.096 | | Etotal =78.685 grad(E)=0.514 E(BOND)=92.642 E(ANGL)=63.178 | | E(DIHE)=10.604 E(IMPR)=10.532 E(VDW )=33.913 E(ELEC)=106.780 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=7.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4861.679 E(kin)=8648.010 temperature=495.601 | | Etotal =-13509.689 grad(E)=35.391 E(BOND)=3227.191 E(ANGL)=2560.559 | | E(DIHE)=1868.232 E(IMPR)=169.840 E(VDW )=1070.623 E(ELEC)=-22496.192 | | E(HARM)=0.000 E(CDIH)=22.749 E(NCS )=0.000 E(NOE )=67.310 | | 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 200 steps ----------------------- | E(kin)+E(total)=746.376 E(kin)=103.949 temperature=5.957 | | Etotal =690.720 grad(E)=0.835 E(BOND)=116.846 E(ANGL)=146.547 | | E(DIHE)=24.348 E(IMPR)=20.639 E(VDW )=503.229 E(ELEC)=975.624 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=10.027 | | 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 780351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4091.841 E(kin)=8831.844 temperature=506.137 | | Etotal =-12923.685 grad(E)=35.262 E(BOND)=3281.955 E(ANGL)=2587.284 | | E(DIHE)=1880.407 E(IMPR)=170.654 E(VDW )=601.671 E(ELEC)=-21523.924 | | E(HARM)=0.000 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=64.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4088.400 E(kin)=8718.202 temperature=499.624 | | Etotal =-12806.601 grad(E)=36.102 E(BOND)=3295.228 E(ANGL)=2669.159 | | E(DIHE)=1887.021 E(IMPR)=173.966 E(VDW )=647.569 E(ELEC)=-21566.702 | | E(HARM)=0.000 E(CDIH)=21.564 E(NCS )=0.000 E(NOE )=65.594 | | 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)=44.711 E(kin)=91.240 temperature=5.229 | | Etotal =105.161 grad(E)=0.770 E(BOND)=95.467 E(ANGL)=72.724 | | E(DIHE)=7.341 E(IMPR)=4.617 E(VDW )=28.185 E(ELEC)=71.583 | | E(HARM)=0.000 E(CDIH)=5.274 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 250 steps ----------------------------- | E(kin)+E(total)=-4707.023 E(kin)=8662.049 temperature=496.406 | | Etotal =-13369.072 grad(E)=35.533 E(BOND)=3240.799 E(ANGL)=2582.279 | | E(DIHE)=1871.990 E(IMPR)=170.665 E(VDW )=986.012 E(ELEC)=-22310.294 | | E(HARM)=0.000 E(CDIH)=22.512 E(NCS )=0.000 E(NOE )=66.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=736.027 E(kin)=105.345 temperature=6.037 | | Etotal =680.426 grad(E)=0.871 E(BOND)=116.129 E(ANGL)=141.865 | | E(DIHE)=23.270 E(IMPR)=18.649 E(VDW )=481.027 E(ELEC)=949.069 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4046.695 E(kin)=8784.116 temperature=503.401 | | Etotal =-12830.810 grad(E)=35.417 E(BOND)=3255.841 E(ANGL)=2607.225 | | E(DIHE)=1871.081 E(IMPR)=170.069 E(VDW )=509.104 E(ELEC)=-21338.664 | | E(HARM)=0.000 E(CDIH)=15.331 E(NCS )=0.000 E(NOE )=79.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3998.351 E(kin)=8719.053 temperature=499.673 | | Etotal =-12717.404 grad(E)=36.184 E(BOND)=3296.680 E(ANGL)=2690.580 | | E(DIHE)=1878.912 E(IMPR)=179.217 E(VDW )=550.288 E(ELEC)=-21410.636 | | E(HARM)=0.000 E(CDIH)=23.448 E(NCS )=0.000 E(NOE )=74.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.484 E(kin)=82.516 temperature=4.729 | | Etotal =90.055 grad(E)=0.547 E(BOND)=89.040 E(ANGL)=64.718 | | E(DIHE)=7.271 E(IMPR)=7.790 E(VDW )=43.057 E(ELEC)=90.720 | | E(HARM)=0.000 E(CDIH)=6.159 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4588.911 E(kin)=8671.549 temperature=496.950 | | Etotal =-13260.460 grad(E)=35.642 E(BOND)=3250.112 E(ANGL)=2600.329 | | E(DIHE)=1873.143 E(IMPR)=172.090 E(VDW )=913.391 E(ELEC)=-22160.351 | | E(HARM)=0.000 E(CDIH)=22.668 E(NCS )=0.000 E(NOE )=68.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=722.212 E(kin)=104.087 temperature=5.965 | | Etotal =667.945 grad(E)=0.860 E(BOND)=113.988 E(ANGL)=138.197 | | E(DIHE)=21.604 E(IMPR)=17.609 E(VDW )=468.508 E(ELEC)=929.729 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=9.712 | | 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 763904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3794.952 E(kin)=8774.435 temperature=502.847 | | Etotal =-12569.387 grad(E)=35.853 E(BOND)=3335.606 E(ANGL)=2647.948 | | E(DIHE)=1881.080 E(IMPR)=176.820 E(VDW )=519.128 E(ELEC)=-21228.259 | | E(HARM)=0.000 E(CDIH)=21.385 E(NCS )=0.000 E(NOE )=76.905 | | 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)=-3862.014 E(kin)=8693.497 temperature=498.208 | | Etotal =-12555.511 grad(E)=36.284 E(BOND)=3300.647 E(ANGL)=2706.494 | | E(DIHE)=1859.653 E(IMPR)=176.601 E(VDW )=562.853 E(ELEC)=-21267.539 | | E(HARM)=0.000 E(CDIH)=25.480 E(NCS )=0.000 E(NOE )=80.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.143 E(kin)=65.572 temperature=3.758 | | Etotal =100.487 grad(E)=0.453 E(BOND)=89.929 E(ANGL)=50.044 | | E(DIHE)=7.901 E(IMPR)=5.683 E(VDW )=62.129 E(ELEC)=104.547 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=4.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4485.069 E(kin)=8674.685 temperature=497.130 | | Etotal =-13159.753 grad(E)=35.733 E(BOND)=3257.332 E(ANGL)=2615.495 | | E(DIHE)=1871.216 E(IMPR)=172.735 E(VDW )=863.314 E(ELEC)=-22032.807 | | E(HARM)=0.000 E(CDIH)=23.070 E(NCS )=0.000 E(NOE )=69.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=716.328 E(kin)=99.798 temperature=5.719 | | Etotal =666.865 grad(E)=0.845 E(BOND)=112.273 E(ANGL)=134.566 | | E(DIHE)=20.767 E(IMPR)=16.519 E(VDW )=451.376 E(ELEC)=916.558 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=10.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3821.577 E(kin)=8721.832 temperature=499.832 | | Etotal =-12543.409 grad(E)=35.933 E(BOND)=3443.126 E(ANGL)=2649.442 | | E(DIHE)=1887.297 E(IMPR)=174.807 E(VDW )=623.582 E(ELEC)=-21403.484 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=64.860 | | 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)=-3791.750 E(kin)=8727.505 temperature=500.157 | | Etotal =-12519.255 grad(E)=36.388 E(BOND)=3321.555 E(ANGL)=2716.735 | | E(DIHE)=1877.326 E(IMPR)=180.905 E(VDW )=578.741 E(ELEC)=-21290.627 | | E(HARM)=0.000 E(CDIH)=23.852 E(NCS )=0.000 E(NOE )=72.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.526 E(kin)=54.892 temperature=3.146 | | Etotal =59.995 grad(E)=0.381 E(BOND)=80.412 E(ANGL)=44.057 | | E(DIHE)=8.394 E(IMPR)=5.779 E(VDW )=22.446 E(ELEC)=59.065 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=5.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4398.404 E(kin)=8681.287 temperature=497.509 | | Etotal =-13079.691 grad(E)=35.815 E(BOND)=3265.360 E(ANGL)=2628.150 | | E(DIHE)=1871.980 E(IMPR)=173.756 E(VDW )=827.743 E(ELEC)=-21940.034 | | E(HARM)=0.000 E(CDIH)=23.167 E(NCS )=0.000 E(NOE )=70.187 | | 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 400 steps ----------------------- | E(kin)+E(total)=708.254 E(kin)=96.935 temperature=5.555 | | Etotal =659.121 grad(E)=0.831 E(BOND)=110.855 E(ANGL)=131.180 | | E(DIHE)=19.754 E(IMPR)=15.820 E(VDW )=432.658 E(ELEC)=892.049 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=9.684 | | 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 754974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3726.574 E(kin)=8601.864 temperature=492.957 | | Etotal =-12328.438 grad(E)=36.472 E(BOND)=3466.679 E(ANGL)=2726.451 | | E(DIHE)=1848.123 E(IMPR)=187.131 E(VDW )=649.608 E(ELEC)=-21320.155 | | E(HARM)=0.000 E(CDIH)=24.950 E(NCS )=0.000 E(NOE )=88.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3789.865 E(kin)=8712.021 temperature=499.270 | | Etotal =-12501.886 grad(E)=36.373 E(BOND)=3322.637 E(ANGL)=2713.636 | | E(DIHE)=1857.208 E(IMPR)=180.458 E(VDW )=632.266 E(ELEC)=-21301.758 | | E(HARM)=0.000 E(CDIH)=22.565 E(NCS )=0.000 E(NOE )=71.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.395 E(kin)=65.294 temperature=3.742 | | Etotal =77.855 grad(E)=0.430 E(BOND)=81.767 E(ANGL)=49.069 | | E(DIHE)=8.902 E(IMPR)=5.778 E(VDW )=20.668 E(ELEC)=75.922 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=9.110 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4330.789 E(kin)=8684.702 temperature=497.704 | | Etotal =-13015.491 grad(E)=35.877 E(BOND)=3271.724 E(ANGL)=2637.649 | | E(DIHE)=1870.339 E(IMPR)=174.501 E(VDW )=806.023 E(ELEC)=-21869.115 | | E(HARM)=0.000 E(CDIH)=23.100 E(NCS )=0.000 E(NOE )=70.289 | | 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 450 steps ----------------------- | E(kin)+E(total)=694.664 E(kin)=94.443 temperature=5.412 | | Etotal =647.932 grad(E)=0.815 E(BOND)=109.500 E(ANGL)=127.614 | | E(DIHE)=19.423 E(IMPR)=15.185 E(VDW )=412.572 E(ELEC)=864.992 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=9.626 | | 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 751487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3811.957 E(kin)=8668.704 temperature=496.787 | | Etotal =-12480.662 grad(E)=36.285 E(BOND)=3316.836 E(ANGL)=2660.390 | | E(DIHE)=1845.926 E(IMPR)=173.958 E(VDW )=642.196 E(ELEC)=-21223.898 | | E(HARM)=0.000 E(CDIH)=14.021 E(NCS )=0.000 E(NOE )=89.911 | | 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)=-3729.442 E(kin)=8737.250 temperature=500.716 | | Etotal =-12466.692 grad(E)=36.348 E(BOND)=3305.641 E(ANGL)=2712.643 | | E(DIHE)=1833.467 E(IMPR)=181.252 E(VDW )=672.657 E(ELEC)=-21272.186 | | E(HARM)=0.000 E(CDIH)=24.382 E(NCS )=0.000 E(NOE )=75.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.809 E(kin)=62.981 temperature=3.609 | | Etotal =82.374 grad(E)=0.354 E(BOND)=82.902 E(ANGL)=45.706 | | E(DIHE)=12.222 E(IMPR)=5.293 E(VDW )=32.529 E(ELEC)=58.963 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=13.410 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4270.654 E(kin)=8689.957 temperature=498.005 | | Etotal =-12960.611 grad(E)=35.924 E(BOND)=3275.115 E(ANGL)=2645.148 | | E(DIHE)=1866.652 E(IMPR)=175.176 E(VDW )=792.686 E(ELEC)=-21809.422 | | E(HARM)=0.000 E(CDIH)=23.229 E(NCS )=0.000 E(NOE )=70.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=683.467 E(kin)=93.127 temperature=5.337 | | Etotal =636.882 grad(E)=0.794 E(BOND)=107.620 E(ANGL)=123.984 | | E(DIHE)=21.836 E(IMPR)=14.644 E(VDW )=393.574 E(ELEC)=840.123 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=10.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3826.058 E(kin)=8738.497 temperature=500.787 | | Etotal =-12564.555 grad(E)=36.246 E(BOND)=3327.457 E(ANGL)=2651.077 | | E(DIHE)=1848.300 E(IMPR)=187.727 E(VDW )=540.520 E(ELEC)=-21212.712 | | E(HARM)=0.000 E(CDIH)=18.889 E(NCS )=0.000 E(NOE )=74.188 | | 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)=-3762.765 E(kin)=8729.418 temperature=500.267 | | Etotal =-12492.183 grad(E)=36.307 E(BOND)=3293.218 E(ANGL)=2708.131 | | E(DIHE)=1831.788 E(IMPR)=176.615 E(VDW )=613.090 E(ELEC)=-21209.821 | | E(HARM)=0.000 E(CDIH)=22.522 E(NCS )=0.000 E(NOE )=72.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.822 E(kin)=59.815 temperature=3.428 | | Etotal =68.559 grad(E)=0.372 E(BOND)=72.206 E(ANGL)=47.937 | | E(DIHE)=10.287 E(IMPR)=7.243 E(VDW )=49.154 E(ELEC)=53.276 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=6.993 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4224.482 E(kin)=8693.544 temperature=498.211 | | Etotal =-12918.026 grad(E)=35.959 E(BOND)=3276.761 E(ANGL)=2650.874 | | E(DIHE)=1863.482 E(IMPR)=175.307 E(VDW )=776.359 E(ELEC)=-21754.913 | | E(HARM)=0.000 E(CDIH)=23.164 E(NCS )=0.000 E(NOE )=70.938 | | 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 550 steps ----------------------- | E(kin)+E(total)=667.869 E(kin)=91.314 temperature=5.233 | | Etotal =622.339 grad(E)=0.773 E(BOND)=105.025 E(ANGL)=120.463 | | E(DIHE)=23.314 E(IMPR)=14.138 E(VDW )=379.083 E(ELEC)=819.520 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=9.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3714.205 E(kin)=8681.726 temperature=497.534 | | Etotal =-12395.931 grad(E)=36.487 E(BOND)=3446.776 E(ANGL)=2640.949 | | E(DIHE)=1855.771 E(IMPR)=173.638 E(VDW )=534.080 E(ELEC)=-21147.341 | | E(HARM)=0.000 E(CDIH)=29.395 E(NCS )=0.000 E(NOE )=70.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3730.142 E(kin)=8710.659 temperature=499.192 | | Etotal =-12440.801 grad(E)=36.285 E(BOND)=3293.322 E(ANGL)=2711.822 | | E(DIHE)=1852.330 E(IMPR)=183.221 E(VDW )=561.783 E(ELEC)=-21138.200 | | E(HARM)=0.000 E(CDIH)=23.124 E(NCS )=0.000 E(NOE )=71.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.314 E(kin)=41.465 temperature=2.376 | | Etotal =52.509 grad(E)=0.232 E(BOND)=81.353 E(ANGL)=48.472 | | E(DIHE)=8.026 E(IMPR)=7.768 E(VDW )=14.835 E(ELEC)=55.198 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=6.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4183.287 E(kin)=8694.970 temperature=498.293 | | Etotal =-12878.258 grad(E)=35.986 E(BOND)=3278.141 E(ANGL)=2655.953 | | E(DIHE)=1862.553 E(IMPR)=175.966 E(VDW )=758.478 E(ELEC)=-21703.520 | | E(HARM)=0.000 E(CDIH)=23.161 E(NCS )=0.000 E(NOE )=71.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=654.031 E(kin)=88.368 temperature=5.064 | | Etotal =610.457 grad(E)=0.749 E(BOND)=103.361 E(ANGL)=117.395 | | E(DIHE)=22.652 E(IMPR)=13.894 E(VDW )=367.783 E(ELEC)=803.090 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=9.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3661.421 E(kin)=8692.804 temperature=498.169 | | Etotal =-12354.225 grad(E)=36.232 E(BOND)=3337.715 E(ANGL)=2671.519 | | E(DIHE)=1822.802 E(IMPR)=178.277 E(VDW )=566.561 E(ELEC)=-21029.894 | | E(HARM)=0.000 E(CDIH)=25.372 E(NCS )=0.000 E(NOE )=73.424 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3693.330 E(kin)=8717.294 temperature=499.572 | | Etotal =-12410.625 grad(E)=36.260 E(BOND)=3285.883 E(ANGL)=2693.517 | | E(DIHE)=1829.652 E(IMPR)=178.802 E(VDW )=554.154 E(ELEC)=-21050.009 | | E(HARM)=0.000 E(CDIH)=23.591 E(NCS )=0.000 E(NOE )=73.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.682 E(kin)=42.371 temperature=2.428 | | Etotal =45.645 grad(E)=0.187 E(BOND)=84.983 E(ANGL)=40.381 | | E(DIHE)=14.148 E(IMPR)=7.384 E(VDW )=19.468 E(ELEC)=51.041 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=4.401 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4145.598 E(kin)=8696.688 temperature=498.391 | | Etotal =-12842.286 grad(E)=36.007 E(BOND)=3278.737 E(ANGL)=2658.842 | | E(DIHE)=1860.022 E(IMPR)=176.184 E(VDW )=742.761 E(ELEC)=-21653.250 | | E(HARM)=0.000 E(CDIH)=23.194 E(NCS )=0.000 E(NOE )=71.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=641.821 E(kin)=85.917 temperature=4.924 | | Etotal =599.733 grad(E)=0.725 E(BOND)=102.086 E(ANGL)=113.785 | | E(DIHE)=23.789 E(IMPR)=13.526 E(VDW )=357.565 E(ELEC)=791.117 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=9.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3680.796 E(kin)=8732.671 temperature=500.453 | | Etotal =-12413.468 grad(E)=36.441 E(BOND)=3297.816 E(ANGL)=2724.385 | | E(DIHE)=1841.812 E(IMPR)=178.958 E(VDW )=625.470 E(ELEC)=-21191.797 | | E(HARM)=0.000 E(CDIH)=27.399 E(NCS )=0.000 E(NOE )=82.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3640.637 E(kin)=8728.565 temperature=500.218 | | Etotal =-12369.202 grad(E)=36.336 E(BOND)=3291.118 E(ANGL)=2713.764 | | E(DIHE)=1829.746 E(IMPR)=181.698 E(VDW )=620.834 E(ELEC)=-21108.437 | | E(HARM)=0.000 E(CDIH)=22.113 E(NCS )=0.000 E(NOE )=79.961 | | 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)=29.397 E(kin)=41.655 temperature=2.387 | | Etotal =49.968 grad(E)=0.138 E(BOND)=72.184 E(ANGL)=36.383 | | E(DIHE)=15.073 E(IMPR)=5.545 E(VDW )=54.769 E(ELEC)=104.296 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=6.216 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4109.530 E(kin)=8698.965 temperature=498.522 | | Etotal =-12808.494 grad(E)=36.031 E(BOND)=3279.621 E(ANGL)=2662.765 | | E(DIHE)=1857.859 E(IMPR)=176.578 E(VDW )=734.052 E(ELEC)=-21614.335 | | E(HARM)=0.000 E(CDIH)=23.117 E(NCS )=0.000 E(NOE )=71.848 | | 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 700 steps ----------------------- | E(kin)+E(total)=632.048 E(kin)=83.939 temperature=4.810 | | Etotal =590.771 grad(E)=0.705 E(BOND)=100.297 E(ANGL)=110.981 | | E(DIHE)=24.546 E(IMPR)=13.195 E(VDW )=346.296 E(ELEC)=775.646 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=9.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3593.400 E(kin)=8742.075 temperature=500.992 | | Etotal =-12335.475 grad(E)=36.267 E(BOND)=3280.457 E(ANGL)=2719.247 | | E(DIHE)=1842.155 E(IMPR)=193.496 E(VDW )=680.395 E(ELEC)=-21145.913 | | E(HARM)=0.000 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=79.030 | | 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)=-3667.236 E(kin)=8714.086 temperature=499.388 | | Etotal =-12381.321 grad(E)=36.285 E(BOND)=3289.892 E(ANGL)=2693.351 | | E(DIHE)=1847.444 E(IMPR)=181.217 E(VDW )=646.653 E(ELEC)=-21143.260 | | E(HARM)=0.000 E(CDIH)=22.041 E(NCS )=0.000 E(NOE )=81.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.822 E(kin)=41.098 temperature=2.355 | | Etotal =52.565 grad(E)=0.194 E(BOND)=77.171 E(ANGL)=45.737 | | E(DIHE)=8.979 E(IMPR)=4.128 E(VDW )=26.543 E(ELEC)=71.863 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=8.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4080.043 E(kin)=8699.973 temperature=498.579 | | Etotal =-12780.016 grad(E)=36.048 E(BOND)=3280.306 E(ANGL)=2664.804 | | E(DIHE)=1857.165 E(IMPR)=176.887 E(VDW )=728.225 E(ELEC)=-21582.930 | | E(HARM)=0.000 E(CDIH)=23.045 E(NCS )=0.000 E(NOE )=72.480 | | 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 750 steps ----------------------- | E(kin)+E(total)=620.545 E(kin)=81.871 temperature=4.692 | | Etotal =580.760 grad(E)=0.686 E(BOND)=98.957 E(ANGL)=108.136 | | E(DIHE)=23.968 E(IMPR)=12.844 E(VDW )=335.333 E(ELEC)=758.729 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=9.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3635.228 E(kin)=8715.885 temperature=499.491 | | Etotal =-12351.113 grad(E)=36.477 E(BOND)=3280.296 E(ANGL)=2689.396 | | E(DIHE)=1847.921 E(IMPR)=188.410 E(VDW )=519.185 E(ELEC)=-20979.596 | | E(HARM)=0.000 E(CDIH)=19.731 E(NCS )=0.000 E(NOE )=83.544 | | 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)=-3614.550 E(kin)=8729.448 temperature=500.269 | | Etotal =-12343.998 grad(E)=36.340 E(BOND)=3292.860 E(ANGL)=2679.310 | | E(DIHE)=1847.981 E(IMPR)=181.752 E(VDW )=559.283 E(ELEC)=-20995.489 | | E(HARM)=0.000 E(CDIH)=21.683 E(NCS )=0.000 E(NOE )=68.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.550 E(kin)=45.011 temperature=2.579 | | Etotal =46.849 grad(E)=0.257 E(BOND)=80.480 E(ANGL)=28.445 | | E(DIHE)=10.077 E(IMPR)=7.969 E(VDW )=69.419 E(ELEC)=93.119 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=7.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4050.950 E(kin)=8701.815 temperature=498.685 | | Etotal =-12752.765 grad(E)=36.066 E(BOND)=3281.091 E(ANGL)=2665.711 | | E(DIHE)=1856.591 E(IMPR)=177.191 E(VDW )=717.666 E(ELEC)=-21546.215 | | E(HARM)=0.000 E(CDIH)=22.960 E(NCS )=0.000 E(NOE )=72.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=611.327 E(kin)=80.384 temperature=4.607 | | Etotal =572.257 grad(E)=0.671 E(BOND)=97.951 E(ANGL)=105.002 | | E(DIHE)=23.449 E(IMPR)=12.650 E(VDW )=327.710 E(ELEC)=748.634 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=9.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3559.681 E(kin)=8711.042 temperature=499.214 | | Etotal =-12270.723 grad(E)=36.279 E(BOND)=3239.438 E(ANGL)=2699.742 | | E(DIHE)=1839.295 E(IMPR)=191.723 E(VDW )=608.041 E(ELEC)=-20960.020 | | E(HARM)=0.000 E(CDIH)=26.487 E(NCS )=0.000 E(NOE )=84.571 | | 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)=-3583.028 E(kin)=8716.191 temperature=499.509 | | Etotal =-12299.219 grad(E)=36.298 E(BOND)=3273.703 E(ANGL)=2719.878 | | E(DIHE)=1860.903 E(IMPR)=189.584 E(VDW )=558.158 E(ELEC)=-20993.680 | | E(HARM)=0.000 E(CDIH)=22.861 E(NCS )=0.000 E(NOE )=69.376 | | 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)=28.062 E(kin)=51.057 temperature=2.926 | | Etotal =53.203 grad(E)=0.246 E(BOND)=83.030 E(ANGL)=34.625 | | E(DIHE)=11.961 E(IMPR)=5.866 E(VDW )=26.607 E(ELEC)=61.624 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=9.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4023.425 E(kin)=8702.661 temperature=498.733 | | Etotal =-12726.086 grad(E)=36.079 E(BOND)=3280.656 E(ANGL)=2668.897 | | E(DIHE)=1856.845 E(IMPR)=177.920 E(VDW )=708.283 E(ELEC)=-21513.713 | | E(HARM)=0.000 E(CDIH)=22.954 E(NCS )=0.000 E(NOE )=72.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=603.245 E(kin)=79.033 temperature=4.529 | | Etotal =565.482 grad(E)=0.656 E(BOND)=97.153 E(ANGL)=103.004 | | E(DIHE)=22.955 E(IMPR)=12.694 E(VDW )=320.198 E(ELEC)=737.977 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=9.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3645.189 E(kin)=8819.907 temperature=505.453 | | Etotal =-12465.097 grad(E)=36.086 E(BOND)=3211.367 E(ANGL)=2655.859 | | E(DIHE)=1845.216 E(IMPR)=178.687 E(VDW )=624.686 E(ELEC)=-21080.950 | | E(HARM)=0.000 E(CDIH)=25.507 E(NCS )=0.000 E(NOE )=74.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3586.473 E(kin)=8736.921 temperature=500.697 | | Etotal =-12323.393 grad(E)=36.277 E(BOND)=3279.507 E(ANGL)=2707.370 | | E(DIHE)=1833.232 E(IMPR)=180.533 E(VDW )=564.298 E(ELEC)=-20989.515 | | E(HARM)=0.000 E(CDIH)=23.762 E(NCS )=0.000 E(NOE )=77.419 | | 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)=29.054 E(kin)=56.391 temperature=3.232 | | Etotal =63.783 grad(E)=0.240 E(BOND)=60.106 E(ANGL)=43.760 | | E(DIHE)=8.132 E(IMPR)=4.187 E(VDW )=43.323 E(ELEC)=72.155 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=7.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3999.150 E(kin)=8704.564 temperature=498.842 | | Etotal =-12703.714 grad(E)=36.090 E(BOND)=3280.592 E(ANGL)=2671.035 | | E(DIHE)=1855.533 E(IMPR)=178.066 E(VDW )=700.284 E(ELEC)=-21484.591 | | E(HARM)=0.000 E(CDIH)=22.999 E(NCS )=0.000 E(NOE )=72.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=594.771 E(kin)=78.342 temperature=4.490 | | Etotal =557.440 grad(E)=0.641 E(BOND)=95.473 E(ANGL)=101.017 | | E(DIHE)=23.035 E(IMPR)=12.390 E(VDW )=313.086 E(ELEC)=727.366 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=9.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3680.394 E(kin)=8703.616 temperature=498.788 | | Etotal =-12384.011 grad(E)=36.106 E(BOND)=3248.493 E(ANGL)=2675.748 | | E(DIHE)=1809.674 E(IMPR)=190.619 E(VDW )=628.725 E(ELEC)=-21022.215 | | E(HARM)=0.000 E(CDIH)=19.584 E(NCS )=0.000 E(NOE )=65.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3677.841 E(kin)=8726.287 temperature=500.087 | | Etotal =-12404.129 grad(E)=36.291 E(BOND)=3278.782 E(ANGL)=2695.740 | | E(DIHE)=1829.643 E(IMPR)=184.458 E(VDW )=647.926 E(ELEC)=-21132.680 | | E(HARM)=0.000 E(CDIH)=21.729 E(NCS )=0.000 E(NOE )=70.276 | | 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)=38.625 E(kin)=63.087 temperature=3.615 | | Etotal =67.949 grad(E)=0.209 E(BOND)=73.558 E(ANGL)=38.612 | | E(DIHE)=12.902 E(IMPR)=4.246 E(VDW )=21.777 E(ELEC)=60.849 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=2.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3982.239 E(kin)=8705.707 temperature=498.908 | | Etotal =-12687.946 grad(E)=36.101 E(BOND)=3280.497 E(ANGL)=2672.335 | | E(DIHE)=1854.170 E(IMPR)=178.402 E(VDW )=697.529 E(ELEC)=-21466.069 | | E(HARM)=0.000 E(CDIH)=22.932 E(NCS )=0.000 E(NOE )=72.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=583.404 E(kin)=77.765 temperature=4.457 | | Etotal =546.903 grad(E)=0.628 E(BOND)=94.447 E(ANGL)=98.875 | | E(DIHE)=23.342 E(IMPR)=12.183 E(VDW )=305.001 E(ELEC)=712.450 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=9.408 | | 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 739090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3610.576 E(kin)=8711.136 temperature=499.219 | | Etotal =-12321.712 grad(E)=36.385 E(BOND)=3263.031 E(ANGL)=2648.961 | | E(DIHE)=1844.783 E(IMPR)=194.434 E(VDW )=640.325 E(ELEC)=-21022.125 | | E(HARM)=0.000 E(CDIH)=24.342 E(NCS )=0.000 E(NOE )=84.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3609.256 E(kin)=8717.117 temperature=499.562 | | Etotal =-12326.373 grad(E)=36.327 E(BOND)=3275.850 E(ANGL)=2697.072 | | E(DIHE)=1832.333 E(IMPR)=184.263 E(VDW )=629.239 E(ELEC)=-21040.709 | | E(HARM)=0.000 E(CDIH)=23.045 E(NCS )=0.000 E(NOE )=72.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.542 E(kin)=55.072 temperature=3.156 | | Etotal =58.901 grad(E)=0.282 E(BOND)=61.976 E(ANGL)=42.966 | | E(DIHE)=18.717 E(IMPR)=5.770 E(VDW )=35.979 E(ELEC)=60.034 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=8.943 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3963.590 E(kin)=8706.278 temperature=498.941 | | Etotal =-12669.868 grad(E)=36.112 E(BOND)=3280.265 E(ANGL)=2673.572 | | E(DIHE)=1853.078 E(IMPR)=178.695 E(VDW )=694.114 E(ELEC)=-21444.801 | | E(HARM)=0.000 E(CDIH)=22.938 E(NCS )=0.000 E(NOE )=72.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=574.462 E(kin)=76.830 temperature=4.403 | | Etotal =539.009 grad(E)=0.617 E(BOND)=93.098 E(ANGL)=96.999 | | E(DIHE)=23.617 E(IMPR)=12.012 E(VDW )=297.759 E(ELEC)=700.700 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=9.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3522.257 E(kin)=8869.627 temperature=508.302 | | Etotal =-12391.885 grad(E)=36.316 E(BOND)=3224.495 E(ANGL)=2714.206 | | E(DIHE)=1816.702 E(IMPR)=180.433 E(VDW )=631.972 E(ELEC)=-21044.930 | | E(HARM)=0.000 E(CDIH)=25.842 E(NCS )=0.000 E(NOE )=59.395 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3591.764 E(kin)=8717.735 temperature=499.597 | | Etotal =-12309.499 grad(E)=36.340 E(BOND)=3278.738 E(ANGL)=2706.646 | | E(DIHE)=1832.550 E(IMPR)=188.178 E(VDW )=629.036 E(ELEC)=-21031.708 | | E(HARM)=0.000 E(CDIH)=22.157 E(NCS )=0.000 E(NOE )=64.903 | | 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)=37.309 E(kin)=46.358 temperature=2.657 | | Etotal =58.328 grad(E)=0.174 E(BOND)=55.347 E(ANGL)=36.882 | | E(DIHE)=6.391 E(IMPR)=8.039 E(VDW )=27.013 E(ELEC)=40.215 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=6.324 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3945.884 E(kin)=8706.823 temperature=498.972 | | Etotal =-12652.707 grad(E)=36.123 E(BOND)=3280.192 E(ANGL)=2675.147 | | E(DIHE)=1852.101 E(IMPR)=179.147 E(VDW )=691.015 E(ELEC)=-21425.130 | | E(HARM)=0.000 E(CDIH)=22.901 E(NCS )=0.000 E(NOE )=71.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=566.240 E(kin)=75.697 temperature=4.338 | | Etotal =531.740 grad(E)=0.605 E(BOND)=91.655 E(ANGL)=95.264 | | E(DIHE)=23.501 E(IMPR)=12.024 E(VDW )=290.973 E(ELEC)=689.504 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=9.394 | | 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 741534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3737.707 E(kin)=8748.885 temperature=501.382 | | Etotal =-12486.593 grad(E)=35.811 E(BOND)=3223.506 E(ANGL)=2560.994 | | E(DIHE)=1830.932 E(IMPR)=187.562 E(VDW )=621.515 E(ELEC)=-20999.081 | | E(HARM)=0.000 E(CDIH)=18.906 E(NCS )=0.000 E(NOE )=69.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3651.239 E(kin)=8748.117 temperature=501.338 | | Etotal =-12399.356 grad(E)=36.260 E(BOND)=3279.734 E(ANGL)=2691.442 | | E(DIHE)=1829.367 E(IMPR)=183.148 E(VDW )=640.175 E(ELEC)=-21116.092 | | E(HARM)=0.000 E(CDIH)=22.006 E(NCS )=0.000 E(NOE )=70.863 | | 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)=49.737 E(kin)=46.835 temperature=2.684 | | Etotal =60.977 grad(E)=0.205 E(BOND)=59.330 E(ANGL)=46.386 | | E(DIHE)=6.905 E(IMPR)=8.332 E(VDW )=22.066 E(ELEC)=48.949 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3932.491 E(kin)=8708.700 temperature=499.080 | | Etotal =-12641.191 grad(E)=36.129 E(BOND)=3280.171 E(ANGL)=2675.888 | | E(DIHE)=1851.068 E(IMPR)=179.328 E(VDW )=688.704 E(ELEC)=-21411.083 | | E(HARM)=0.000 E(CDIH)=22.860 E(NCS )=0.000 E(NOE )=71.873 | | 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 1100 steps ----------------------- | E(kin)+E(total)=556.717 E(kin)=75.122 temperature=4.305 | | Etotal =522.350 grad(E)=0.594 E(BOND)=90.436 E(ANGL)=93.659 | | E(DIHE)=23.490 E(IMPR)=11.910 E(VDW )=284.519 E(ELEC)=676.801 | | E(HARM)=0.000 E(CDIH)=5.385 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 743343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3718.465 E(kin)=8738.368 temperature=500.780 | | Etotal =-12456.833 grad(E)=36.062 E(BOND)=3250.819 E(ANGL)=2565.739 | | E(DIHE)=1841.667 E(IMPR)=181.205 E(VDW )=558.790 E(ELEC)=-20942.604 | | E(HARM)=0.000 E(CDIH)=26.716 E(NCS )=0.000 E(NOE )=60.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.422 E(kin)=8722.345 temperature=499.861 | | Etotal =-12407.767 grad(E)=36.265 E(BOND)=3287.257 E(ANGL)=2667.736 | | E(DIHE)=1825.615 E(IMPR)=183.208 E(VDW )=598.743 E(ELEC)=-21070.054 | | E(HARM)=0.000 E(CDIH)=24.322 E(NCS )=0.000 E(NOE )=75.406 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.939 E(kin)=57.366 temperature=3.288 | | Etotal =59.478 grad(E)=0.224 E(BOND)=56.652 E(ANGL)=36.471 | | E(DIHE)=7.518 E(IMPR)=7.194 E(VDW )=26.874 E(ELEC)=50.604 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=8.848 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3921.749 E(kin)=8709.294 temperature=499.114 | | Etotal =-12631.042 grad(E)=36.135 E(BOND)=3280.479 E(ANGL)=2675.533 | | E(DIHE)=1849.961 E(IMPR)=179.497 E(VDW )=684.793 E(ELEC)=-21396.255 | | E(HARM)=0.000 E(CDIH)=22.924 E(NCS )=0.000 E(NOE )=72.026 | | 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 1150 steps ----------------------- | E(kin)+E(total)=546.844 E(kin)=74.490 temperature=4.269 | | Etotal =513.231 grad(E)=0.583 E(BOND)=89.246 E(ANGL)=91.931 | | E(DIHE)=23.605 E(IMPR)=11.771 E(VDW )=278.926 E(ELEC)=665.651 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=9.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3576.735 E(kin)=8767.508 temperature=502.450 | | Etotal =-12344.243 grad(E)=36.328 E(BOND)=3263.426 E(ANGL)=2617.498 | | E(DIHE)=1829.383 E(IMPR)=195.093 E(VDW )=611.132 E(ELEC)=-20949.858 | | E(HARM)=0.000 E(CDIH)=21.222 E(NCS )=0.000 E(NOE )=67.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3641.468 E(kin)=8709.778 temperature=499.141 | | Etotal =-12351.246 grad(E)=36.255 E(BOND)=3271.668 E(ANGL)=2663.919 | | E(DIHE)=1829.158 E(IMPR)=190.946 E(VDW )=534.199 E(ELEC)=-20931.522 | | E(HARM)=0.000 E(CDIH)=22.896 E(NCS )=0.000 E(NOE )=67.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.794 E(kin)=55.164 temperature=3.161 | | Etotal =63.526 grad(E)=0.263 E(BOND)=54.291 E(ANGL)=49.026 | | E(DIHE)=11.175 E(IMPR)=4.593 E(VDW )=42.206 E(ELEC)=47.253 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=9.993 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3910.070 E(kin)=8709.314 temperature=499.115 | | Etotal =-12619.384 grad(E)=36.140 E(BOND)=3280.112 E(ANGL)=2675.049 | | E(DIHE)=1849.094 E(IMPR)=179.974 E(VDW )=678.518 E(ELEC)=-21376.891 | | E(HARM)=0.000 E(CDIH)=22.922 E(NCS )=0.000 E(NOE )=71.837 | | 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 1200 steps ----------------------- | E(kin)+E(total)=538.323 E(kin)=73.786 temperature=4.229 | | Etotal =505.693 grad(E)=0.574 E(BOND)=88.084 E(ANGL)=90.579 | | E(DIHE)=23.589 E(IMPR)=11.786 E(VDW )=274.841 E(ELEC)=658.291 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=9.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3509.086 E(kin)=8765.018 temperature=502.307 | | Etotal =-12274.103 grad(E)=36.663 E(BOND)=3310.708 E(ANGL)=2624.580 | | E(DIHE)=1840.768 E(IMPR)=201.954 E(VDW )=644.152 E(ELEC)=-20996.374 | | E(HARM)=0.000 E(CDIH)=34.281 E(NCS )=0.000 E(NOE )=65.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3579.858 E(kin)=8716.630 temperature=499.534 | | Etotal =-12296.487 grad(E)=36.330 E(BOND)=3277.620 E(ANGL)=2679.269 | | E(DIHE)=1831.832 E(IMPR)=191.743 E(VDW )=626.807 E(ELEC)=-20999.118 | | E(HARM)=0.000 E(CDIH)=24.900 E(NCS )=0.000 E(NOE )=70.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.755 E(kin)=57.874 temperature=3.317 | | Etotal =69.155 grad(E)=0.228 E(BOND)=63.180 E(ANGL)=49.449 | | E(DIHE)=7.367 E(IMPR)=5.380 E(VDW )=17.790 E(ELEC)=53.148 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3896.862 E(kin)=8709.606 temperature=499.131 | | Etotal =-12606.468 grad(E)=36.148 E(BOND)=3280.012 E(ANGL)=2675.218 | | E(DIHE)=1848.404 E(IMPR)=180.445 E(VDW )=676.450 E(ELEC)=-21361.781 | | E(HARM)=0.000 E(CDIH)=23.002 E(NCS )=0.000 E(NOE )=71.782 | | 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 1250 steps ----------------------- | E(kin)+E(total)=531.467 E(kin)=73.230 temperature=4.197 | | Etotal =499.691 grad(E)=0.565 E(BOND)=87.226 E(ANGL)=89.303 | | E(DIHE)=23.405 E(IMPR)=11.825 E(VDW )=269.502 E(ELEC)=649.312 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=9.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3585.903 E(kin)=8737.695 temperature=500.741 | | Etotal =-12323.597 grad(E)=36.076 E(BOND)=3287.394 E(ANGL)=2643.204 | | E(DIHE)=1817.441 E(IMPR)=196.839 E(VDW )=599.907 E(ELEC)=-20948.184 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=62.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3585.446 E(kin)=8732.138 temperature=500.423 | | Etotal =-12317.584 grad(E)=36.322 E(BOND)=3280.203 E(ANGL)=2663.961 | | E(DIHE)=1830.721 E(IMPR)=192.847 E(VDW )=656.313 E(ELEC)=-21035.562 | | E(HARM)=0.000 E(CDIH)=23.597 E(NCS )=0.000 E(NOE )=70.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.485 E(kin)=43.524 temperature=2.494 | | Etotal =46.222 grad(E)=0.219 E(BOND)=58.531 E(ANGL)=38.975 | | E(DIHE)=7.800 E(IMPR)=4.342 E(VDW )=27.726 E(ELEC)=52.256 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=6.000 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3884.884 E(kin)=8710.473 temperature=499.181 | | Etotal =-12595.357 grad(E)=36.154 E(BOND)=3280.020 E(ANGL)=2674.785 | | E(DIHE)=1847.724 E(IMPR)=180.922 E(VDW )=675.675 E(ELEC)=-21349.234 | | E(HARM)=0.000 E(CDIH)=23.024 E(NCS )=0.000 E(NOE )=71.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=524.610 E(kin)=72.443 temperature=4.152 | | Etotal =493.210 grad(E)=0.557 E(BOND)=86.299 E(ANGL)=87.928 | | E(DIHE)=23.251 E(IMPR)=11.868 E(VDW )=264.353 E(ELEC)=639.868 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3536.911 E(kin)=8761.576 temperature=502.110 | | Etotal =-12298.487 grad(E)=36.055 E(BOND)=3275.440 E(ANGL)=2562.268 | | E(DIHE)=1862.405 E(IMPR)=192.530 E(VDW )=594.073 E(ELEC)=-20885.227 | | E(HARM)=0.000 E(CDIH)=19.152 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3583.216 E(kin)=8719.239 temperature=499.683 | | Etotal =-12302.455 grad(E)=36.334 E(BOND)=3270.941 E(ANGL)=2652.839 | | E(DIHE)=1841.690 E(IMPR)=194.107 E(VDW )=553.554 E(ELEC)=-20900.685 | | E(HARM)=0.000 E(CDIH)=20.977 E(NCS )=0.000 E(NOE )=64.122 | | 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)=17.215 E(kin)=34.548 temperature=1.980 | | Etotal =41.079 grad(E)=0.189 E(BOND)=42.272 E(ANGL)=36.357 | | E(DIHE)=7.291 E(IMPR)=5.957 E(VDW )=30.320 E(ELEC)=34.343 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=13.302 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3873.712 E(kin)=8710.798 temperature=499.200 | | Etotal =-12584.509 grad(E)=36.161 E(BOND)=3279.683 E(ANGL)=2673.972 | | E(DIHE)=1847.500 E(IMPR)=181.410 E(VDW )=671.152 E(ELEC)=-21332.621 | | E(HARM)=0.000 E(CDIH)=22.949 E(NCS )=0.000 E(NOE )=71.445 | | 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 1350 steps ----------------------- | E(kin)+E(total)=517.956 E(kin)=71.419 temperature=4.093 | | Etotal =487.205 grad(E)=0.549 E(BOND)=85.093 E(ANGL)=86.667 | | E(DIHE)=22.888 E(IMPR)=11.965 E(VDW )=260.500 E(ELEC)=633.629 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=9.496 | | 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 755682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3632.224 E(kin)=8673.935 temperature=497.087 | | Etotal =-12306.159 grad(E)=36.433 E(BOND)=3311.209 E(ANGL)=2579.427 | | E(DIHE)=1862.902 E(IMPR)=177.722 E(VDW )=609.799 E(ELEC)=-20954.555 | | E(HARM)=0.000 E(CDIH)=25.242 E(NCS )=0.000 E(NOE )=82.096 | | 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)=-3571.660 E(kin)=8735.898 temperature=500.638 | | Etotal =-12307.558 grad(E)=36.318 E(BOND)=3265.001 E(ANGL)=2614.237 | | E(DIHE)=1852.789 E(IMPR)=181.291 E(VDW )=549.832 E(ELEC)=-20864.915 | | E(HARM)=0.000 E(CDIH)=22.110 E(NCS )=0.000 E(NOE )=72.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.449 E(kin)=52.389 temperature=3.002 | | Etotal =61.962 grad(E)=0.240 E(BOND)=53.632 E(ANGL)=46.336 | | E(DIHE)=6.011 E(IMPR)=11.787 E(VDW )=26.594 E(ELEC)=60.467 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=8.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3862.924 E(kin)=8711.694 temperature=499.251 | | Etotal =-12574.618 grad(E)=36.167 E(BOND)=3279.159 E(ANGL)=2671.839 | | E(DIHE)=1847.689 E(IMPR)=181.406 E(VDW )=666.819 E(ELEC)=-21315.917 | | E(HARM)=0.000 E(CDIH)=22.919 E(NCS )=0.000 E(NOE )=71.468 | | 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 1400 steps ----------------------- | E(kin)+E(total)=511.746 E(kin)=70.980 temperature=4.068 | | Etotal =481.321 grad(E)=0.542 E(BOND)=84.216 E(ANGL)=86.270 | | E(DIHE)=22.526 E(IMPR)=11.959 E(VDW )=256.844 E(ELEC)=628.340 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=9.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3549.913 E(kin)=8713.000 temperature=499.326 | | Etotal =-12262.912 grad(E)=36.363 E(BOND)=3267.609 E(ANGL)=2656.652 | | E(DIHE)=1829.467 E(IMPR)=174.784 E(VDW )=647.488 E(ELEC)=-20938.925 | | E(HARM)=0.000 E(CDIH)=28.554 E(NCS )=0.000 E(NOE )=71.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3609.604 E(kin)=8716.039 temperature=499.500 | | Etotal =-12325.643 grad(E)=36.211 E(BOND)=3261.588 E(ANGL)=2626.430 | | E(DIHE)=1834.394 E(IMPR)=179.592 E(VDW )=619.578 E(ELEC)=-20942.544 | | E(HARM)=0.000 E(CDIH)=25.291 E(NCS )=0.000 E(NOE )=70.029 | | 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)=24.199 E(kin)=50.766 temperature=2.909 | | Etotal =56.677 grad(E)=0.247 E(BOND)=51.539 E(ANGL)=48.108 | | E(DIHE)=11.226 E(IMPR)=8.921 E(VDW )=28.319 E(ELEC)=28.733 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=3.609 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3854.189 E(kin)=8711.844 temperature=499.260 | | Etotal =-12566.033 grad(E)=36.168 E(BOND)=3278.553 E(ANGL)=2670.273 | | E(DIHE)=1847.230 E(IMPR)=181.343 E(VDW )=665.190 E(ELEC)=-21303.042 | | E(HARM)=0.000 E(CDIH)=23.000 E(NCS )=0.000 E(NOE )=71.419 | | 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 1450 steps ----------------------- | E(kin)+E(total)=504.986 E(kin)=70.384 temperature=4.034 | | Etotal =475.243 grad(E)=0.534 E(BOND)=83.365 E(ANGL)=85.640 | | E(DIHE)=22.364 E(IMPR)=11.871 E(VDW )=252.579 E(ELEC)=621.182 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=9.321 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3654.201 E(kin)=8619.602 temperature=493.973 | | Etotal =-12273.803 grad(E)=36.643 E(BOND)=3312.969 E(ANGL)=2632.944 | | E(DIHE)=1869.433 E(IMPR)=197.622 E(VDW )=603.005 E(ELEC)=-20988.954 | | E(HARM)=0.000 E(CDIH)=18.548 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3630.903 E(kin)=8736.590 temperature=500.678 | | Etotal =-12367.493 grad(E)=36.131 E(BOND)=3247.332 E(ANGL)=2632.503 | | E(DIHE)=1860.320 E(IMPR)=180.309 E(VDW )=616.786 E(ELEC)=-20997.929 | | E(HARM)=0.000 E(CDIH)=21.548 E(NCS )=0.000 E(NOE )=71.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.915 E(kin)=67.059 temperature=3.843 | | Etotal =86.098 grad(E)=0.294 E(BOND)=51.992 E(ANGL)=50.090 | | E(DIHE)=11.626 E(IMPR)=8.066 E(VDW )=16.512 E(ELEC)=48.086 | | E(HARM)=0.000 E(CDIH)=2.875 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3846.746 E(kin)=8712.669 temperature=499.307 | | Etotal =-12559.415 grad(E)=36.167 E(BOND)=3277.512 E(ANGL)=2669.014 | | E(DIHE)=1847.667 E(IMPR)=181.309 E(VDW )=663.577 E(ELEC)=-21292.872 | | E(HARM)=0.000 E(CDIH)=22.952 E(NCS )=0.000 E(NOE )=71.426 | | 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 1500 steps ----------------------- | E(kin)+E(total)=498.258 E(kin)=70.416 temperature=4.035 | | Etotal =468.876 grad(E)=0.528 E(BOND)=82.701 E(ANGL)=84.967 | | E(DIHE)=22.215 E(IMPR)=11.766 E(VDW )=248.504 E(ELEC)=613.255 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=9.279 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3558.096 E(kin)=8747.428 temperature=501.299 | | Etotal =-12305.524 grad(E)=36.279 E(BOND)=3234.054 E(ANGL)=2739.026 | | E(DIHE)=1844.824 E(IMPR)=192.808 E(VDW )=634.993 E(ELEC)=-21055.558 | | E(HARM)=0.000 E(CDIH)=27.087 E(NCS )=0.000 E(NOE )=77.242 | | 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)=-3628.851 E(kin)=8715.588 temperature=499.474 | | Etotal =-12344.440 grad(E)=36.105 E(BOND)=3227.862 E(ANGL)=2651.121 | | E(DIHE)=1850.631 E(IMPR)=197.298 E(VDW )=586.805 E(ELEC)=-20954.479 | | E(HARM)=0.000 E(CDIH)=22.317 E(NCS )=0.000 E(NOE )=74.005 | | 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)=28.418 E(kin)=58.859 temperature=3.373 | | Etotal =66.059 grad(E)=0.326 E(BOND)=68.059 E(ANGL)=66.547 | | E(DIHE)=11.973 E(IMPR)=6.582 E(VDW )=59.654 E(ELEC)=75.800 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=11.947 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3839.717 E(kin)=8712.763 temperature=499.312 | | Etotal =-12552.480 grad(E)=36.165 E(BOND)=3275.911 E(ANGL)=2668.437 | | E(DIHE)=1847.762 E(IMPR)=181.825 E(VDW )=661.100 E(ELEC)=-21281.956 | | E(HARM)=0.000 E(CDIH)=22.932 E(NCS )=0.000 E(NOE )=71.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=491.692 E(kin)=70.075 temperature=4.016 | | Etotal =462.965 grad(E)=0.523 E(BOND)=82.736 E(ANGL)=84.495 | | E(DIHE)=21.966 E(IMPR)=11.973 E(VDW )=245.073 E(ELEC)=606.391 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=9.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3598.684 E(kin)=8698.762 temperature=498.510 | | Etotal =-12297.446 grad(E)=36.136 E(BOND)=3284.998 E(ANGL)=2654.767 | | E(DIHE)=1832.692 E(IMPR)=180.602 E(VDW )=638.263 E(ELEC)=-20982.203 | | E(HARM)=0.000 E(CDIH)=17.075 E(NCS )=0.000 E(NOE )=76.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3596.624 E(kin)=8727.958 temperature=500.183 | | Etotal =-12324.582 grad(E)=36.097 E(BOND)=3233.577 E(ANGL)=2641.876 | | E(DIHE)=1835.669 E(IMPR)=188.636 E(VDW )=611.453 E(ELEC)=-20930.381 | | E(HARM)=0.000 E(CDIH)=24.325 E(NCS )=0.000 E(NOE )=70.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.590 E(kin)=63.867 temperature=3.660 | | Etotal =70.375 grad(E)=0.340 E(BOND)=64.576 E(ANGL)=47.140 | | E(DIHE)=5.962 E(IMPR)=4.814 E(VDW )=37.410 E(ELEC)=37.686 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=10.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3832.120 E(kin)=8713.238 temperature=499.340 | | Etotal =-12545.358 grad(E)=36.163 E(BOND)=3274.588 E(ANGL)=2667.607 | | E(DIHE)=1847.385 E(IMPR)=182.038 E(VDW )=659.549 E(ELEC)=-21270.969 | | E(HARM)=0.000 E(CDIH)=22.975 E(NCS )=0.000 E(NOE )=71.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=485.839 E(kin)=69.939 temperature=4.008 | | Etotal =457.565 grad(E)=0.518 E(BOND)=82.559 E(ANGL)=83.708 | | E(DIHE)=21.747 E(IMPR)=11.874 E(VDW )=241.458 E(ELEC)=600.004 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=9.445 | | 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 761023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3527.449 E(kin)=8763.028 temperature=502.193 | | Etotal =-12290.478 grad(E)=35.698 E(BOND)=3287.497 E(ANGL)=2598.420 | | E(DIHE)=1813.799 E(IMPR)=195.742 E(VDW )=519.072 E(ELEC)=-20808.476 | | E(HARM)=0.000 E(CDIH)=33.975 E(NCS )=0.000 E(NOE )=69.494 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3606.628 E(kin)=8717.000 temperature=499.555 | | Etotal =-12323.628 grad(E)=36.049 E(BOND)=3237.618 E(ANGL)=2636.023 | | E(DIHE)=1829.858 E(IMPR)=187.793 E(VDW )=586.070 E(ELEC)=-20893.103 | | E(HARM)=0.000 E(CDIH)=24.974 E(NCS )=0.000 E(NOE )=67.138 | | 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)=34.761 E(kin)=57.069 temperature=3.271 | | Etotal =73.114 grad(E)=0.411 E(BOND)=48.633 E(ANGL)=46.305 | | E(DIHE)=11.514 E(IMPR)=5.599 E(VDW )=34.237 E(ELEC)=54.929 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3825.287 E(kin)=8713.352 temperature=499.346 | | Etotal =-12538.639 grad(E)=36.159 E(BOND)=3273.468 E(ANGL)=2666.650 | | E(DIHE)=1846.853 E(IMPR)=182.212 E(VDW )=657.322 E(ELEC)=-21259.519 | | E(HARM)=0.000 E(CDIH)=23.036 E(NCS )=0.000 E(NOE )=71.339 | | 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 1650 steps ----------------------- | E(kin)+E(total)=480.018 E(kin)=69.587 temperature=3.988 | | Etotal =452.358 grad(E)=0.516 E(BOND)=81.983 E(ANGL)=83.000 | | E(DIHE)=21.718 E(IMPR)=11.775 E(VDW )=238.180 E(ELEC)=594.460 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=9.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3758.741 E(kin)=8783.655 temperature=503.375 | | Etotal =-12542.395 grad(E)=35.213 E(BOND)=3184.784 E(ANGL)=2554.128 | | E(DIHE)=1839.387 E(IMPR)=165.245 E(VDW )=532.000 E(ELEC)=-20899.111 | | E(HARM)=0.000 E(CDIH)=18.066 E(NCS )=0.000 E(NOE )=63.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3607.028 E(kin)=8753.530 temperature=501.649 | | Etotal =-12360.558 grad(E)=36.000 E(BOND)=3208.004 E(ANGL)=2632.815 | | E(DIHE)=1830.197 E(IMPR)=190.265 E(VDW )=459.645 E(ELEC)=-20770.301 | | E(HARM)=0.000 E(CDIH)=22.314 E(NCS )=0.000 E(NOE )=66.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.820 E(kin)=60.061 temperature=3.442 | | Etotal =119.551 grad(E)=0.370 E(BOND)=42.287 E(ANGL)=55.957 | | E(DIHE)=8.220 E(IMPR)=13.096 E(VDW )=28.837 E(ELEC)=77.839 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=4.664 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3818.868 E(kin)=8714.534 temperature=499.414 | | Etotal =-12533.401 grad(E)=36.155 E(BOND)=3271.542 E(ANGL)=2665.655 | | E(DIHE)=1846.364 E(IMPR)=182.449 E(VDW )=651.508 E(ELEC)=-21245.130 | | E(HARM)=0.000 E(CDIH)=23.014 E(NCS )=0.000 E(NOE )=71.197 | | 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 1700 steps ----------------------- | E(kin)+E(total)=474.627 E(kin)=69.657 temperature=3.992 | | Etotal =447.141 grad(E)=0.513 E(BOND)=81.844 E(ANGL)=82.530 | | E(DIHE)=21.626 E(IMPR)=11.894 E(VDW )=237.068 E(ELEC)=591.608 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=9.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3729.108 E(kin)=8800.108 temperature=504.318 | | Etotal =-12529.216 grad(E)=35.544 E(BOND)=3210.722 E(ANGL)=2507.915 | | E(DIHE)=1815.675 E(IMPR)=175.967 E(VDW )=632.318 E(ELEC)=-20968.775 | | E(HARM)=0.000 E(CDIH)=25.327 E(NCS )=0.000 E(NOE )=71.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.248 E(kin)=8721.767 temperature=499.828 | | Etotal =-12407.015 grad(E)=35.923 E(BOND)=3206.314 E(ANGL)=2614.371 | | E(DIHE)=1840.854 E(IMPR)=174.656 E(VDW )=557.817 E(ELEC)=-20887.153 | | E(HARM)=0.000 E(CDIH)=22.440 E(NCS )=0.000 E(NOE )=63.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.335 E(kin)=55.195 temperature=3.163 | | Etotal =58.874 grad(E)=0.286 E(BOND)=47.383 E(ANGL)=41.646 | | E(DIHE)=9.987 E(IMPR)=5.403 E(VDW )=32.159 E(ELEC)=57.748 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=5.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3815.050 E(kin)=8714.740 temperature=499.426 | | Etotal =-12529.790 grad(E)=36.148 E(BOND)=3269.679 E(ANGL)=2664.189 | | E(DIHE)=1846.206 E(IMPR)=182.226 E(VDW )=648.831 E(ELEC)=-21234.902 | | E(HARM)=0.000 E(CDIH)=22.998 E(NCS )=0.000 E(NOE )=70.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=468.358 E(kin)=69.297 temperature=3.971 | | Etotal =441.322 grad(E)=0.509 E(BOND)=81.788 E(ANGL)=82.092 | | E(DIHE)=21.401 E(IMPR)=11.830 E(VDW )=234.240 E(ELEC)=586.218 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=9.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3620.481 E(kin)=8742.507 temperature=501.017 | | Etotal =-12362.988 grad(E)=35.882 E(BOND)=3155.915 E(ANGL)=2622.151 | | E(DIHE)=1810.994 E(IMPR)=182.222 E(VDW )=625.438 E(ELEC)=-20884.370 | | E(HARM)=0.000 E(CDIH)=42.760 E(NCS )=0.000 E(NOE )=81.903 | | 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)=-3688.579 E(kin)=8711.076 temperature=499.216 | | Etotal =-12399.654 grad(E)=35.933 E(BOND)=3203.625 E(ANGL)=2605.572 | | E(DIHE)=1816.954 E(IMPR)=175.305 E(VDW )=622.253 E(ELEC)=-20919.172 | | E(HARM)=0.000 E(CDIH)=23.770 E(NCS )=0.000 E(NOE )=72.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.479 E(kin)=44.284 temperature=2.538 | | Etotal =72.373 grad(E)=0.258 E(BOND)=51.395 E(ANGL)=33.995 | | E(DIHE)=8.021 E(IMPR)=7.193 E(VDW )=30.517 E(ELEC)=60.779 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=6.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3811.537 E(kin)=8714.638 temperature=499.420 | | Etotal =-12526.175 grad(E)=36.142 E(BOND)=3267.844 E(ANGL)=2662.561 | | E(DIHE)=1845.394 E(IMPR)=182.034 E(VDW )=648.093 E(ELEC)=-21226.132 | | E(HARM)=0.000 E(CDIH)=23.019 E(NCS )=0.000 E(NOE )=71.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=462.371 E(kin)=68.727 temperature=3.939 | | Etotal =435.841 grad(E)=0.505 E(BOND)=81.821 E(ANGL)=81.712 | | E(DIHE)=21.684 E(IMPR)=11.781 E(VDW )=231.061 E(ELEC)=580.432 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=9.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3673.325 E(kin)=8746.118 temperature=501.224 | | Etotal =-12419.443 grad(E)=35.906 E(BOND)=3165.885 E(ANGL)=2628.429 | | E(DIHE)=1853.614 E(IMPR)=173.250 E(VDW )=497.820 E(ELEC)=-20835.552 | | E(HARM)=0.000 E(CDIH)=24.662 E(NCS )=0.000 E(NOE )=72.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3653.065 E(kin)=8731.704 temperature=500.398 | | Etotal =-12384.769 grad(E)=35.975 E(BOND)=3213.396 E(ANGL)=2616.500 | | E(DIHE)=1833.719 E(IMPR)=181.023 E(VDW )=594.306 E(ELEC)=-20920.635 | | E(HARM)=0.000 E(CDIH)=22.670 E(NCS )=0.000 E(NOE )=74.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.013 E(kin)=40.710 temperature=2.333 | | Etotal =41.132 grad(E)=0.190 E(BOND)=59.327 E(ANGL)=38.231 | | E(DIHE)=9.356 E(IMPR)=6.853 E(VDW )=38.168 E(ELEC)=44.790 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=8.321 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3807.254 E(kin)=8715.100 temperature=499.446 | | Etotal =-12522.354 grad(E)=36.138 E(BOND)=3266.372 E(ANGL)=2661.316 | | E(DIHE)=1845.078 E(IMPR)=182.007 E(VDW )=646.639 E(ELEC)=-21217.875 | | E(HARM)=0.000 E(CDIH)=23.010 E(NCS )=0.000 E(NOE )=71.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=456.812 E(kin)=68.178 temperature=3.907 | | Etotal =430.575 grad(E)=0.500 E(BOND)=81.773 E(ANGL)=81.189 | | E(DIHE)=21.528 E(IMPR)=11.676 E(VDW )=228.171 E(ELEC)=574.721 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=9.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3630.134 E(kin)=8793.349 temperature=503.931 | | Etotal =-12423.483 grad(E)=35.584 E(BOND)=3111.250 E(ANGL)=2528.138 | | E(DIHE)=1834.716 E(IMPR)=190.151 E(VDW )=516.683 E(ELEC)=-20709.488 | | E(HARM)=0.000 E(CDIH)=33.591 E(NCS )=0.000 E(NOE )=71.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3621.730 E(kin)=8720.021 temperature=499.728 | | Etotal =-12341.752 grad(E)=35.936 E(BOND)=3206.295 E(ANGL)=2613.766 | | E(DIHE)=1834.326 E(IMPR)=182.795 E(VDW )=535.271 E(ELEC)=-20808.925 | | E(HARM)=0.000 E(CDIH)=23.405 E(NCS )=0.000 E(NOE )=71.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.420 E(kin)=44.122 temperature=2.529 | | Etotal =60.872 grad(E)=0.195 E(BOND)=42.258 E(ANGL)=41.674 | | E(DIHE)=7.362 E(IMPR)=8.102 E(VDW )=33.715 E(ELEC)=30.813 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=6.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3802.372 E(kin)=8715.229 temperature=499.454 | | Etotal =-12517.601 grad(E)=36.132 E(BOND)=3264.791 E(ANGL)=2660.065 | | E(DIHE)=1844.795 E(IMPR)=182.027 E(VDW )=643.709 E(ELEC)=-21207.113 | | E(HARM)=0.000 E(CDIH)=23.020 E(NCS )=0.000 E(NOE )=71.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=451.809 E(kin)=67.659 temperature=3.877 | | Etotal =425.969 grad(E)=0.495 E(BOND)=81.550 E(ANGL)=80.758 | | E(DIHE)=21.345 E(IMPR)=11.597 E(VDW )=225.919 E(ELEC)=570.896 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=9.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3651.176 E(kin)=8813.056 temperature=505.060 | | Etotal =-12464.232 grad(E)=35.540 E(BOND)=3121.854 E(ANGL)=2544.031 | | E(DIHE)=1810.135 E(IMPR)=176.338 E(VDW )=630.199 E(ELEC)=-20838.013 | | E(HARM)=0.000 E(CDIH)=26.405 E(NCS )=0.000 E(NOE )=64.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3617.616 E(kin)=8727.715 temperature=500.169 | | Etotal =-12345.330 grad(E)=35.924 E(BOND)=3191.717 E(ANGL)=2633.756 | | E(DIHE)=1839.098 E(IMPR)=178.994 E(VDW )=571.182 E(ELEC)=-20845.571 | | E(HARM)=0.000 E(CDIH)=21.776 E(NCS )=0.000 E(NOE )=63.716 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.507 E(kin)=49.914 temperature=2.860 | | Etotal =56.966 grad(E)=0.308 E(BOND)=53.299 E(ANGL)=47.321 | | E(DIHE)=13.050 E(IMPR)=6.368 E(VDW )=39.545 E(ELEC)=60.406 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=3.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3797.635 E(kin)=8715.549 temperature=499.472 | | Etotal =-12513.184 grad(E)=36.127 E(BOND)=3262.918 E(ANGL)=2659.390 | | E(DIHE)=1844.649 E(IMPR)=181.950 E(VDW )=641.849 E(ELEC)=-21197.843 | | E(HARM)=0.000 E(CDIH)=22.989 E(NCS )=0.000 E(NOE )=70.915 | | 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 1950 steps ----------------------- | E(kin)+E(total)=446.954 E(kin)=67.292 temperature=3.856 | | Etotal =421.452 grad(E)=0.493 E(BOND)=81.768 E(ANGL)=80.183 | | E(DIHE)=21.193 E(IMPR)=11.503 E(VDW )=223.388 E(ELEC)=566.502 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=9.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3676.607 E(kin)=8709.372 temperature=499.118 | | Etotal =-12385.979 grad(E)=36.090 E(BOND)=3206.564 E(ANGL)=2577.597 | | E(DIHE)=1823.865 E(IMPR)=184.271 E(VDW )=558.330 E(ELEC)=-20830.955 | | E(HARM)=0.000 E(CDIH)=21.923 E(NCS )=0.000 E(NOE )=72.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3675.586 E(kin)=8727.338 temperature=500.148 | | Etotal =-12402.925 grad(E)=35.854 E(BOND)=3199.359 E(ANGL)=2615.550 | | E(DIHE)=1813.263 E(IMPR)=180.379 E(VDW )=586.637 E(ELEC)=-20888.032 | | E(HARM)=0.000 E(CDIH)=23.928 E(NCS )=0.000 E(NOE )=65.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.587 E(kin)=67.749 temperature=3.883 | | Etotal =78.170 grad(E)=0.487 E(BOND)=42.467 E(ANGL)=54.834 | | E(DIHE)=9.011 E(IMPR)=7.181 E(VDW )=34.021 E(ELEC)=24.440 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=5.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3794.583 E(kin)=8715.844 temperature=499.489 | | Etotal =-12510.427 grad(E)=36.120 E(BOND)=3261.329 E(ANGL)=2658.294 | | E(DIHE)=1843.864 E(IMPR)=181.910 E(VDW )=640.469 E(ELEC)=-21190.098 | | E(HARM)=0.000 E(CDIH)=23.012 E(NCS )=0.000 E(NOE )=70.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=441.781 E(kin)=67.328 temperature=3.858 | | Etotal =416.690 grad(E)=0.494 E(BOND)=81.624 E(ANGL)=79.941 | | E(DIHE)=21.539 E(IMPR)=11.417 E(VDW )=220.812 E(ELEC)=561.476 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=9.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5854 SELRPN: 0 atoms have been selected out of 5854 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.01113 -0.04186 -0.00431 ang. mom. [amu A/ps] : -68235.77883-102410.81777 89391.06898 kin. ener. [Kcal/mol] : 0.66278 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/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 14942 exclusions, 5050 interactions(1-4) and 9892 GB exclusions NBONDS: found 759060 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)=-859.031 E(kin)=8796.612 temperature=504.118 | | Etotal =-9655.644 grad(E)=45.069 E(BOND)=4586.091 E(ANGL)=2638.787 | | E(DIHE)=3039.774 E(IMPR)=257.979 E(VDW )=558.330 E(ELEC)=-20830.955 | | E(HARM)=0.000 E(CDIH)=21.923 E(NCS )=0.000 E(NOE )=72.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2185.010 E(kin)=8599.162 temperature=492.802 | | Etotal =-10784.172 grad(E)=39.874 E(BOND)=3355.643 E(ANGL)=2648.407 | | E(DIHE)=2933.256 E(IMPR)=233.798 E(VDW )=484.384 E(ELEC)=-20529.926 | | E(HARM)=0.000 E(CDIH)=27.736 E(NCS )=0.000 E(NOE )=62.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1993.472 E(kin)=8873.353 temperature=508.515 | | Etotal =-10866.825 grad(E)=39.703 E(BOND)=3393.665 E(ANGL)=2570.352 | | E(DIHE)=2942.801 E(IMPR)=234.852 E(VDW )=563.570 E(ELEC)=-20668.492 | | E(HARM)=0.000 E(CDIH)=23.970 E(NCS )=0.000 E(NOE )=72.457 | | 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 50 steps ----------------------- | E(kin)+E(total)=313.410 E(kin)=285.694 temperature=16.373 | | Etotal =190.894 grad(E)=1.191 E(BOND)=148.825 E(ANGL)=89.850 | | E(DIHE)=45.478 E(IMPR)=10.312 E(VDW )=33.342 E(ELEC)=77.850 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=8.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2120.780 E(kin)=8722.111 temperature=499.848 | | Etotal =-10842.890 grad(E)=39.718 E(BOND)=3319.749 E(ANGL)=2503.101 | | E(DIHE)=2941.320 E(IMPR)=241.075 E(VDW )=452.838 E(ELEC)=-20399.759 | | E(HARM)=0.000 E(CDIH)=20.820 E(NCS )=0.000 E(NOE )=77.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2164.505 E(kin)=8720.737 temperature=499.769 | | Etotal =-10885.242 grad(E)=39.420 E(BOND)=3326.743 E(ANGL)=2543.031 | | E(DIHE)=2940.221 E(IMPR)=226.127 E(VDW )=457.823 E(ELEC)=-20480.113 | | E(HARM)=0.000 E(CDIH)=23.727 E(NCS )=0.000 E(NOE )=77.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.459 E(kin)=94.411 temperature=5.411 | | Etotal =99.728 grad(E)=0.497 E(BOND)=69.577 E(ANGL)=60.173 | | E(DIHE)=12.268 E(IMPR)=6.580 E(VDW )=36.456 E(ELEC)=64.715 | | E(HARM)=0.000 E(CDIH)=6.495 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 100 steps ----------------------------- | E(kin)+E(total)=-2078.988 E(kin)=8797.045 temperature=504.142 | | Etotal =-10876.033 grad(E)=39.562 E(BOND)=3360.204 E(ANGL)=2556.691 | | E(DIHE)=2941.511 E(IMPR)=230.490 E(VDW )=510.696 E(ELEC)=-20574.302 | | E(HARM)=0.000 E(CDIH)=23.849 E(NCS )=0.000 E(NOE )=74.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=238.937 E(kin)=226.031 temperature=12.953 | | Etotal =152.571 grad(E)=0.924 E(BOND)=120.891 E(ANGL)=77.676 | | E(DIHE)=33.333 E(IMPR)=9.688 E(VDW )=63.372 E(ELEC)=118.305 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=9.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2328.064 E(kin)=8852.662 temperature=507.330 | | Etotal =-11180.726 grad(E)=38.628 E(BOND)=3131.296 E(ANGL)=2501.317 | | E(DIHE)=2914.124 E(IMPR)=243.691 E(VDW )=613.520 E(ELEC)=-20713.035 | | E(HARM)=0.000 E(CDIH)=49.225 E(NCS )=0.000 E(NOE )=79.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.893 E(kin)=8751.449 temperature=501.529 | | Etotal =-10993.342 grad(E)=39.302 E(BOND)=3303.331 E(ANGL)=2561.419 | | E(DIHE)=2922.304 E(IMPR)=236.774 E(VDW )=589.268 E(ELEC)=-20708.415 | | E(HARM)=0.000 E(CDIH)=26.508 E(NCS )=0.000 E(NOE )=75.468 | | 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)=74.308 E(kin)=90.087 temperature=5.163 | | Etotal =111.811 grad(E)=0.427 E(BOND)=73.655 E(ANGL)=39.833 | | E(DIHE)=15.246 E(IMPR)=5.499 E(VDW )=40.994 E(ELEC)=85.635 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=4.519 | | 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)=-2133.290 E(kin)=8781.847 temperature=503.271 | | Etotal =-10915.136 grad(E)=39.475 E(BOND)=3341.246 E(ANGL)=2558.267 | | E(DIHE)=2935.109 E(IMPR)=232.584 E(VDW )=536.887 E(ELEC)=-20619.007 | | E(HARM)=0.000 E(CDIH)=24.735 E(NCS )=0.000 E(NOE )=75.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.005 E(kin)=192.944 temperature=11.057 | | Etotal =150.811 grad(E)=0.803 E(BOND)=110.771 E(ANGL)=67.500 | | E(DIHE)=30.003 E(IMPR)=9.023 E(VDW )=67.892 E(ELEC)=125.587 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=8.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2245.130 E(kin)=8731.281 temperature=500.374 | | Etotal =-10976.411 grad(E)=39.089 E(BOND)=3216.444 E(ANGL)=2610.303 | | E(DIHE)=2914.571 E(IMPR)=216.940 E(VDW )=578.321 E(ELEC)=-20614.830 | | E(HARM)=0.000 E(CDIH)=22.581 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)=-2235.256 E(kin)=8713.475 temperature=499.353 | | Etotal =-10948.731 grad(E)=39.237 E(BOND)=3286.124 E(ANGL)=2564.942 | | E(DIHE)=2919.172 E(IMPR)=226.674 E(VDW )=584.807 E(ELEC)=-20637.722 | | E(HARM)=0.000 E(CDIH)=24.600 E(NCS )=0.000 E(NOE )=82.673 | | 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)=45.536 E(kin)=68.012 temperature=3.898 | | Etotal =68.156 grad(E)=0.294 E(BOND)=52.828 E(ANGL)=23.784 | | E(DIHE)=15.860 E(IMPR)=8.516 E(VDW )=28.835 E(ELEC)=46.332 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=10.952 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2158.781 E(kin)=8764.754 temperature=502.292 | | Etotal =-10923.535 grad(E)=39.416 E(BOND)=3327.466 E(ANGL)=2559.936 | | E(DIHE)=2931.125 E(IMPR)=231.107 E(VDW )=548.867 E(ELEC)=-20623.685 | | E(HARM)=0.000 E(CDIH)=24.701 E(NCS )=0.000 E(NOE )=76.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.876 E(kin)=173.070 temperature=9.918 | | Etotal =135.760 grad(E)=0.718 E(BOND)=102.323 E(ANGL)=59.724 | | E(DIHE)=28.029 E(IMPR)=9.260 E(VDW )=63.996 E(ELEC)=111.496 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=9.527 | | 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] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.01554 0.06975 0.01200 ang. mom. [amu A/ps] :-266547.39718-170215.09591 21024.20504 kin. ener. [Kcal/mol] : 1.83656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2647.417 E(kin)=8243.837 temperature=472.439 | | Etotal =-10891.253 grad(E)=38.441 E(BOND)=3148.285 E(ANGL)=2676.844 | | E(DIHE)=2914.571 E(IMPR)=303.716 E(VDW )=578.321 E(ELEC)=-20614.830 | | E(HARM)=0.000 E(CDIH)=22.581 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 | ------------------------------------------------------------------------------- NBONDS: found 757525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3211.285 E(kin)=8359.841 temperature=479.087 | | Etotal =-11571.127 grad(E)=36.299 E(BOND)=2807.185 E(ANGL)=2323.711 | | E(DIHE)=2904.039 E(IMPR)=265.686 E(VDW )=557.717 E(ELEC)=-20558.724 | | E(HARM)=0.000 E(CDIH)=32.799 E(NCS )=0.000 E(NOE )=96.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3087.368 E(kin)=8356.410 temperature=478.890 | | Etotal =-11443.777 grad(E)=36.556 E(BOND)=2930.190 E(ANGL)=2418.238 | | E(DIHE)=2906.251 E(IMPR)=267.479 E(VDW )=580.644 E(ELEC)=-20646.406 | | E(HARM)=0.000 E(CDIH)=21.263 E(NCS )=0.000 E(NOE )=78.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.081 E(kin)=103.643 temperature=5.940 | | Etotal =113.505 grad(E)=0.510 E(BOND)=65.579 E(ANGL)=63.151 | | E(DIHE)=10.434 E(IMPR)=11.484 E(VDW )=15.563 E(ELEC)=39.033 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=9.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3340.792 E(kin)=8295.312 temperature=475.389 | | Etotal =-11636.104 grad(E)=36.108 E(BOND)=2874.084 E(ANGL)=2323.154 | | E(DIHE)=2886.561 E(IMPR)=258.669 E(VDW )=400.550 E(ELEC)=-20496.200 | | E(HARM)=0.000 E(CDIH)=17.598 E(NCS )=0.000 E(NOE )=99.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3267.189 E(kin)=8302.637 temperature=475.809 | | Etotal =-11569.826 grad(E)=36.377 E(BOND)=2900.041 E(ANGL)=2391.121 | | E(DIHE)=2893.197 E(IMPR)=263.418 E(VDW )=495.596 E(ELEC)=-20614.035 | | E(HARM)=0.000 E(CDIH)=22.914 E(NCS )=0.000 E(NOE )=77.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.318 E(kin)=47.421 temperature=2.718 | | Etotal =76.101 grad(E)=0.201 E(BOND)=46.229 E(ANGL)=36.797 | | E(DIHE)=7.890 E(IMPR)=6.832 E(VDW )=67.292 E(ELEC)=57.980 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=9.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3177.278 E(kin)=8329.523 temperature=477.350 | | Etotal =-11506.802 grad(E)=36.466 E(BOND)=2915.115 E(ANGL)=2404.680 | | E(DIHE)=2899.724 E(IMPR)=265.448 E(VDW )=538.120 E(ELEC)=-20630.220 | | E(HARM)=0.000 E(CDIH)=22.089 E(NCS )=0.000 E(NOE )=78.243 | | 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)=148.081 E(kin)=84.960 temperature=4.869 | | Etotal =115.367 grad(E)=0.398 E(BOND)=58.703 E(ANGL)=53.431 | | E(DIHE)=11.321 E(IMPR)=9.665 E(VDW )=64.757 E(ELEC)=52.006 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=9.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3130.008 E(kin)=8214.566 temperature=470.762 | | Etotal =-11344.574 grad(E)=36.667 E(BOND)=2898.206 E(ANGL)=2448.799 | | E(DIHE)=2914.736 E(IMPR)=240.860 E(VDW )=612.088 E(ELEC)=-20556.690 | | E(HARM)=0.000 E(CDIH)=24.712 E(NCS )=0.000 E(NOE )=72.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3181.399 E(kin)=8262.457 temperature=473.506 | | Etotal =-11443.856 grad(E)=36.415 E(BOND)=2901.144 E(ANGL)=2407.269 | | E(DIHE)=2894.891 E(IMPR)=244.797 E(VDW )=520.477 E(ELEC)=-20510.344 | | E(HARM)=0.000 E(CDIH)=21.660 E(NCS )=0.000 E(NOE )=76.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.891 E(kin)=60.467 temperature=3.465 | | Etotal =73.999 grad(E)=0.211 E(BOND)=43.497 E(ANGL)=50.462 | | E(DIHE)=17.696 E(IMPR)=7.214 E(VDW )=58.930 E(ELEC)=54.519 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=10.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3178.652 E(kin)=8307.168 temperature=476.068 | | Etotal =-11485.820 grad(E)=36.449 E(BOND)=2910.458 E(ANGL)=2405.543 | | E(DIHE)=2898.113 E(IMPR)=258.565 E(VDW )=532.239 E(ELEC)=-20590.262 | | E(HARM)=0.000 E(CDIH)=21.946 E(NCS )=0.000 E(NOE )=77.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.849 E(kin)=83.847 temperature=4.805 | | Etotal =107.605 grad(E)=0.348 E(BOND)=54.511 E(ANGL)=52.474 | | E(DIHE)=13.965 E(IMPR)=13.205 E(VDW )=63.422 E(ELEC)=77.377 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=9.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3232.421 E(kin)=8263.524 temperature=473.567 | | Etotal =-11495.945 grad(E)=36.418 E(BOND)=2904.963 E(ANGL)=2397.066 | | E(DIHE)=2931.139 E(IMPR)=243.856 E(VDW )=571.846 E(ELEC)=-20629.690 | | E(HARM)=0.000 E(CDIH)=13.798 E(NCS )=0.000 E(NOE )=71.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3160.866 E(kin)=8302.524 temperature=475.802 | | Etotal =-11463.389 grad(E)=36.422 E(BOND)=2911.369 E(ANGL)=2404.631 | | E(DIHE)=2911.573 E(IMPR)=245.442 E(VDW )=567.414 E(ELEC)=-20598.960 | | E(HARM)=0.000 E(CDIH)=23.176 E(NCS )=0.000 E(NOE )=71.966 | | 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)=52.607 E(kin)=48.072 temperature=2.755 | | Etotal =71.471 grad(E)=0.229 E(BOND)=35.486 E(ANGL)=39.770 | | E(DIHE)=12.755 E(IMPR)=4.692 E(VDW )=29.493 E(ELEC)=36.812 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=8.062 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3174.205 E(kin)=8306.007 temperature=476.002 | | Etotal =-11480.212 grad(E)=36.442 E(BOND)=2910.686 E(ANGL)=2405.315 | | E(DIHE)=2901.478 E(IMPR)=255.284 E(VDW )=541.033 E(ELEC)=-20592.436 | | E(HARM)=0.000 E(CDIH)=22.253 E(NCS )=0.000 E(NOE )=76.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.062 E(kin)=76.515 temperature=4.385 | | Etotal =100.277 grad(E)=0.322 E(BOND)=50.434 E(ANGL)=49.605 | | E(DIHE)=14.863 E(IMPR)=12.984 E(VDW )=58.875 E(ELEC)=69.595 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=9.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.07610 -0.00646 0.01104 ang. mom. [amu A/ps] : 103267.82323 383361.42966-355933.68289 kin. ener. [Kcal/mol] : 2.08261 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3546.419 E(kin)=7842.988 temperature=449.467 | | Etotal =-11389.407 grad(E)=35.944 E(BOND)=2848.642 E(ANGL)=2462.383 | | E(DIHE)=2931.139 E(IMPR)=341.398 E(VDW )=571.846 E(ELEC)=-20629.690 | | E(HARM)=0.000 E(CDIH)=13.798 E(NCS )=0.000 E(NOE )=71.078 | | 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 757467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3976.428 E(kin)=7796.279 temperature=446.790 | | Etotal =-11772.708 grad(E)=34.889 E(BOND)=2683.644 E(ANGL)=2340.302 | | E(DIHE)=2886.319 E(IMPR)=268.853 E(VDW )=509.420 E(ELEC)=-20561.183 | | E(HARM)=0.000 E(CDIH)=20.299 E(NCS )=0.000 E(NOE )=79.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3903.519 E(kin)=7903.144 temperature=452.915 | | Etotal =-11806.662 grad(E)=34.532 E(BOND)=2696.128 E(ANGL)=2291.680 | | E(DIHE)=2890.176 E(IMPR)=291.586 E(VDW )=540.971 E(ELEC)=-20607.130 | | E(HARM)=0.000 E(CDIH)=20.082 E(NCS )=0.000 E(NOE )=69.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.810 E(kin)=90.834 temperature=5.206 | | Etotal =89.885 grad(E)=0.434 E(BOND)=53.682 E(ANGL)=59.423 | | E(DIHE)=12.521 E(IMPR)=12.216 E(VDW )=21.671 E(ELEC)=37.357 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=4.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4160.464 E(kin)=7787.155 temperature=446.267 | | Etotal =-11947.619 grad(E)=34.566 E(BOND)=2715.965 E(ANGL)=2190.783 | | E(DIHE)=2897.326 E(IMPR)=293.117 E(VDW )=455.367 E(ELEC)=-20597.556 | | E(HARM)=0.000 E(CDIH)=16.525 E(NCS )=0.000 E(NOE )=80.855 | | 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)=-4075.240 E(kin)=7874.244 temperature=451.258 | | Etotal =-11949.484 grad(E)=34.307 E(BOND)=2683.165 E(ANGL)=2244.644 | | E(DIHE)=2883.094 E(IMPR)=273.544 E(VDW )=489.535 E(ELEC)=-20622.791 | | E(HARM)=0.000 E(CDIH)=19.566 E(NCS )=0.000 E(NOE )=79.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.489 E(kin)=58.752 temperature=3.367 | | Etotal =89.810 grad(E)=0.386 E(BOND)=45.606 E(ANGL)=46.560 | | E(DIHE)=8.190 E(IMPR)=10.200 E(VDW )=47.798 E(ELEC)=34.028 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3989.379 E(kin)=7888.694 temperature=452.086 | | Etotal =-11878.073 grad(E)=34.420 E(BOND)=2689.646 E(ANGL)=2268.162 | | E(DIHE)=2886.635 E(IMPR)=282.565 E(VDW )=515.253 E(ELEC)=-20614.960 | | E(HARM)=0.000 E(CDIH)=19.824 E(NCS )=0.000 E(NOE )=74.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.441 E(kin)=77.846 temperature=4.461 | | Etotal =114.770 grad(E)=0.426 E(BOND)=50.228 E(ANGL)=58.331 | | E(DIHE)=11.157 E(IMPR)=14.423 E(VDW )=45.151 E(ELEC)=36.579 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=6.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4023.906 E(kin)=7886.208 temperature=451.944 | | Etotal =-11910.114 grad(E)=34.392 E(BOND)=2710.907 E(ANGL)=2160.870 | | E(DIHE)=2843.582 E(IMPR)=309.824 E(VDW )=638.276 E(ELEC)=-20665.729 | | E(HARM)=0.000 E(CDIH)=18.363 E(NCS )=0.000 E(NOE )=73.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4121.938 E(kin)=7837.232 temperature=449.137 | | Etotal =-11959.169 grad(E)=34.270 E(BOND)=2666.635 E(ANGL)=2222.278 | | E(DIHE)=2875.195 E(IMPR)=287.385 E(VDW )=567.063 E(ELEC)=-20676.961 | | E(HARM)=0.000 E(CDIH)=21.818 E(NCS )=0.000 E(NOE )=77.418 | | 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)=52.656 E(kin)=41.491 temperature=2.378 | | Etotal =71.654 grad(E)=0.232 E(BOND)=40.209 E(ANGL)=39.678 | | E(DIHE)=13.721 E(IMPR)=10.830 E(VDW )=49.300 E(ELEC)=47.675 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4033.565 E(kin)=7871.540 temperature=451.103 | | Etotal =-11905.105 grad(E)=34.370 E(BOND)=2681.976 E(ANGL)=2252.867 | | E(DIHE)=2882.821 E(IMPR)=284.172 E(VDW )=532.523 E(ELEC)=-20635.627 | | E(HARM)=0.000 E(CDIH)=20.489 E(NCS )=0.000 E(NOE )=75.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.541 E(kin)=72.128 temperature=4.134 | | Etotal =109.336 grad(E)=0.379 E(BOND)=48.358 E(ANGL)=57.105 | | E(DIHE)=13.222 E(IMPR)=13.526 E(VDW )=52.590 E(ELEC)=50.039 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=6.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3986.626 E(kin)=7846.200 temperature=449.651 | | Etotal =-11832.827 grad(E)=34.390 E(BOND)=2730.872 E(ANGL)=2247.343 | | E(DIHE)=2886.541 E(IMPR)=292.508 E(VDW )=441.052 E(ELEC)=-20536.742 | | E(HARM)=0.000 E(CDIH)=19.650 E(NCS )=0.000 E(NOE )=85.949 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3983.018 E(kin)=7847.128 temperature=449.704 | | Etotal =-11830.145 grad(E)=34.453 E(BOND)=2684.662 E(ANGL)=2252.937 | | E(DIHE)=2876.669 E(IMPR)=296.527 E(VDW )=547.148 E(ELEC)=-20581.102 | | E(HARM)=0.000 E(CDIH)=21.096 E(NCS )=0.000 E(NOE )=71.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.398 E(kin)=42.978 temperature=2.463 | | Etotal =56.435 grad(E)=0.201 E(BOND)=34.141 E(ANGL)=39.386 | | E(DIHE)=16.833 E(IMPR)=6.911 E(VDW )=67.522 E(ELEC)=75.940 | | E(HARM)=0.000 E(CDIH)=4.407 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4020.929 E(kin)=7865.437 temperature=450.754 | | Etotal =-11886.365 grad(E)=34.390 E(BOND)=2682.647 E(ANGL)=2252.885 | | E(DIHE)=2881.283 E(IMPR)=287.261 E(VDW )=536.179 E(ELEC)=-20621.996 | | E(HARM)=0.000 E(CDIH)=20.640 E(NCS )=0.000 E(NOE )=74.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.602 E(kin)=66.898 temperature=3.834 | | Etotal =103.997 grad(E)=0.345 E(BOND)=45.239 E(ANGL)=53.231 | | E(DIHE)=14.459 E(IMPR)=13.333 E(VDW )=57.046 E(ELEC)=62.266 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=6.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.02630 0.04554 -0.03181 ang. mom. [amu A/ps] :-370744.13927-169359.23595 41595.46480 kin. ener. [Kcal/mol] : 1.32130 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4185.027 E(kin)=7518.311 temperature=430.860 | | Etotal =-11703.338 grad(E)=34.038 E(BOND)=2681.621 E(ANGL)=2309.079 | | E(DIHE)=2886.541 E(IMPR)=409.512 E(VDW )=441.052 E(ELEC)=-20536.742 | | E(HARM)=0.000 E(CDIH)=19.650 E(NCS )=0.000 E(NOE )=85.949 | | 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 755416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4755.263 E(kin)=7361.865 temperature=421.895 | | Etotal =-12117.128 grad(E)=33.487 E(BOND)=2569.452 E(ANGL)=2150.309 | | E(DIHE)=2869.556 E(IMPR)=332.380 E(VDW )=562.396 E(ELEC)=-20714.487 | | E(HARM)=0.000 E(CDIH)=27.923 E(NCS )=0.000 E(NOE )=85.344 | | 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)=-4571.833 E(kin)=7483.025 temperature=428.838 | | Etotal =-12054.857 grad(E)=33.182 E(BOND)=2564.127 E(ANGL)=2137.706 | | E(DIHE)=2869.388 E(IMPR)=325.332 E(VDW )=517.844 E(ELEC)=-20572.267 | | E(HARM)=0.000 E(CDIH)=22.574 E(NCS )=0.000 E(NOE )=80.438 | | 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)=145.531 E(kin)=63.646 temperature=3.647 | | Etotal =105.355 grad(E)=0.290 E(BOND)=46.146 E(ANGL)=44.185 | | E(DIHE)=9.181 E(IMPR)=25.453 E(VDW )=34.792 E(ELEC)=57.201 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=7.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4920.384 E(kin)=7422.829 temperature=425.389 | | Etotal =-12343.213 grad(E)=32.705 E(BOND)=2467.083 E(ANGL)=2107.033 | | E(DIHE)=2897.711 E(IMPR)=323.192 E(VDW )=529.107 E(ELEC)=-20764.889 | | E(HARM)=0.000 E(CDIH)=13.200 E(NCS )=0.000 E(NOE )=84.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4871.546 E(kin)=7436.758 temperature=426.187 | | Etotal =-12308.304 grad(E)=32.852 E(BOND)=2530.823 E(ANGL)=2097.243 | | E(DIHE)=2872.985 E(IMPR)=307.012 E(VDW )=527.051 E(ELEC)=-20743.431 | | E(HARM)=0.000 E(CDIH)=20.452 E(NCS )=0.000 E(NOE )=79.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.936 E(kin)=47.154 temperature=2.702 | | Etotal =64.092 grad(E)=0.369 E(BOND)=50.323 E(ANGL)=35.086 | | E(DIHE)=7.628 E(IMPR)=12.405 E(VDW )=19.343 E(ELEC)=45.105 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4721.689 E(kin)=7459.891 temperature=427.513 | | Etotal =-12181.581 grad(E)=33.017 E(BOND)=2547.475 E(ANGL)=2117.475 | | E(DIHE)=2871.187 E(IMPR)=316.172 E(VDW )=522.448 E(ELEC)=-20657.849 | | E(HARM)=0.000 E(CDIH)=21.513 E(NCS )=0.000 E(NOE )=79.999 | | 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 100 steps ----------------------- | E(kin)+E(total)=186.192 E(kin)=60.600 temperature=3.473 | | Etotal =153.826 grad(E)=0.371 E(BOND)=51.070 E(ANGL)=44.732 | | E(DIHE)=8.630 E(IMPR)=22.018 E(VDW )=28.522 E(ELEC)=99.887 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4917.136 E(kin)=7402.225 temperature=424.208 | | Etotal =-12319.362 grad(E)=32.683 E(BOND)=2530.087 E(ANGL)=2077.276 | | E(DIHE)=2884.195 E(IMPR)=299.904 E(VDW )=548.663 E(ELEC)=-20753.409 | | E(HARM)=0.000 E(CDIH)=21.395 E(NCS )=0.000 E(NOE )=72.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4939.624 E(kin)=7414.360 temperature=424.903 | | Etotal =-12353.984 grad(E)=32.778 E(BOND)=2522.960 E(ANGL)=2094.342 | | E(DIHE)=2880.200 E(IMPR)=311.297 E(VDW )=531.558 E(ELEC)=-20795.647 | | E(HARM)=0.000 E(CDIH)=19.484 E(NCS )=0.000 E(NOE )=81.820 | | 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)=24.446 E(kin)=37.347 temperature=2.140 | | Etotal =43.521 grad(E)=0.208 E(BOND)=46.198 E(ANGL)=29.082 | | E(DIHE)=13.448 E(IMPR)=8.145 E(VDW )=38.721 E(ELEC)=46.306 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=9.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4794.334 E(kin)=7444.714 temperature=426.643 | | Etotal =-12239.048 grad(E)=32.937 E(BOND)=2539.304 E(ANGL)=2109.764 | | E(DIHE)=2874.191 E(IMPR)=314.547 E(VDW )=525.485 E(ELEC)=-20703.782 | | E(HARM)=0.000 E(CDIH)=20.837 E(NCS )=0.000 E(NOE )=80.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.026 E(kin)=58.085 temperature=3.329 | | Etotal =151.695 grad(E)=0.344 E(BOND)=50.831 E(ANGL)=41.651 | | E(DIHE)=11.313 E(IMPR)=18.724 E(VDW )=32.566 E(ELEC)=107.638 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=7.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4985.428 E(kin)=7452.167 temperature=427.070 | | Etotal =-12437.595 grad(E)=32.560 E(BOND)=2455.514 E(ANGL)=2091.727 | | E(DIHE)=2862.177 E(IMPR)=323.094 E(VDW )=583.847 E(ELEC)=-20864.423 | | E(HARM)=0.000 E(CDIH)=24.797 E(NCS )=0.000 E(NOE )=85.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4971.958 E(kin)=7425.491 temperature=425.541 | | Etotal =-12397.449 grad(E)=32.747 E(BOND)=2521.028 E(ANGL)=2078.052 | | E(DIHE)=2880.027 E(IMPR)=306.223 E(VDW )=616.665 E(ELEC)=-20892.736 | | E(HARM)=0.000 E(CDIH)=18.765 E(NCS )=0.000 E(NOE )=74.527 | | 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)=53.306 E(kin)=48.706 temperature=2.791 | | Etotal =66.023 grad(E)=0.248 E(BOND)=46.033 E(ANGL)=36.820 | | E(DIHE)=7.747 E(IMPR)=8.505 E(VDW )=55.332 E(ELEC)=99.519 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=7.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4838.740 E(kin)=7439.908 temperature=426.367 | | Etotal =-12278.648 grad(E)=32.890 E(BOND)=2534.735 E(ANGL)=2101.836 | | E(DIHE)=2875.650 E(IMPR)=312.466 E(VDW )=548.280 E(ELEC)=-20751.020 | | E(HARM)=0.000 E(CDIH)=20.319 E(NCS )=0.000 E(NOE )=79.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.956 E(kin)=56.504 temperature=3.238 | | Etotal =151.832 grad(E)=0.333 E(BOND)=50.301 E(ANGL)=42.762 | | E(DIHE)=10.834 E(IMPR)=17.147 E(VDW )=55.854 E(ELEC)=133.641 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=8.106 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.00717 -0.00900 -0.04602 ang. mom. [amu A/ps] : 74575.90325 163703.80383 3122.40954 kin. ener. [Kcal/mol] : 0.78706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5319.952 E(kin)=6976.062 temperature=399.785 | | Etotal =-12296.014 grad(E)=32.312 E(BOND)=2410.717 E(ANGL)=2148.867 | | E(DIHE)=2862.177 E(IMPR)=452.331 E(VDW )=583.847 E(ELEC)=-20864.423 | | E(HARM)=0.000 E(CDIH)=24.797 E(NCS )=0.000 E(NOE )=85.672 | | 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 758779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5724.610 E(kin)=6993.621 temperature=400.791 | | Etotal =-12718.231 grad(E)=31.763 E(BOND)=2364.716 E(ANGL)=1963.142 | | E(DIHE)=2884.687 E(IMPR)=309.089 E(VDW )=523.333 E(ELEC)=-20852.914 | | E(HARM)=0.000 E(CDIH)=14.044 E(NCS )=0.000 E(NOE )=75.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5620.292 E(kin)=7030.046 temperature=402.879 | | Etotal =-12650.338 grad(E)=31.722 E(BOND)=2414.148 E(ANGL)=1986.137 | | E(DIHE)=2877.657 E(IMPR)=351.259 E(VDW )=544.790 E(ELEC)=-20920.979 | | E(HARM)=0.000 E(CDIH)=16.949 E(NCS )=0.000 E(NOE )=79.701 | | 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)=140.920 E(kin)=65.574 temperature=3.758 | | Etotal =114.629 grad(E)=0.297 E(BOND)=49.916 E(ANGL)=47.648 | | E(DIHE)=7.167 E(IMPR)=27.474 E(VDW )=49.673 E(ELEC)=49.161 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=3.678 | | 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 759377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5905.602 E(kin)=6979.711 temperature=399.994 | | Etotal =-12885.313 grad(E)=31.604 E(BOND)=2363.552 E(ANGL)=1967.125 | | E(DIHE)=2865.786 E(IMPR)=333.160 E(VDW )=599.532 E(ELEC)=-21102.399 | | E(HARM)=0.000 E(CDIH)=15.792 E(NCS )=0.000 E(NOE )=72.140 | | 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)=-5819.586 E(kin)=7001.327 temperature=401.233 | | Etotal =-12820.913 grad(E)=31.536 E(BOND)=2395.082 E(ANGL)=1994.817 | | E(DIHE)=2882.597 E(IMPR)=328.934 E(VDW )=562.355 E(ELEC)=-21077.013 | | E(HARM)=0.000 E(CDIH)=19.259 E(NCS )=0.000 E(NOE )=73.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.302 E(kin)=41.720 temperature=2.391 | | Etotal =75.736 grad(E)=0.204 E(BOND)=42.571 E(ANGL)=31.670 | | E(DIHE)=6.763 E(IMPR)=9.667 E(VDW )=21.899 E(ELEC)=71.019 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=11.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5719.939 E(kin)=7015.686 temperature=402.056 | | Etotal =-12735.625 grad(E)=31.629 E(BOND)=2404.615 E(ANGL)=1990.477 | | E(DIHE)=2880.127 E(IMPR)=340.097 E(VDW )=553.573 E(ELEC)=-20998.996 | | E(HARM)=0.000 E(CDIH)=18.104 E(NCS )=0.000 E(NOE )=76.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.515 E(kin)=56.802 temperature=3.255 | | Etotal =129.274 grad(E)=0.271 E(BOND)=47.359 E(ANGL)=40.688 | | E(DIHE)=7.393 E(IMPR)=23.425 E(VDW )=39.378 E(ELEC)=99.081 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=9.028 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5875.971 E(kin)=6948.176 temperature=398.187 | | Etotal =-12824.147 grad(E)=31.529 E(BOND)=2423.428 E(ANGL)=1973.918 | | E(DIHE)=2860.012 E(IMPR)=339.036 E(VDW )=568.165 E(ELEC)=-21113.360 | | E(HARM)=0.000 E(CDIH)=24.135 E(NCS )=0.000 E(NOE )=100.519 | | 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)=-5886.284 E(kin)=6975.350 temperature=399.744 | | Etotal =-12861.635 grad(E)=31.444 E(BOND)=2385.292 E(ANGL)=1967.654 | | E(DIHE)=2870.086 E(IMPR)=338.233 E(VDW )=551.395 E(ELEC)=-21067.944 | | E(HARM)=0.000 E(CDIH)=18.703 E(NCS )=0.000 E(NOE )=74.946 | | 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)=15.329 E(kin)=34.491 temperature=1.977 | | Etotal =35.709 grad(E)=0.201 E(BOND)=34.986 E(ANGL)=36.820 | | E(DIHE)=10.044 E(IMPR)=11.303 E(VDW )=20.013 E(ELEC)=41.275 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=10.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5775.387 E(kin)=7002.241 temperature=401.286 | | Etotal =-12777.628 grad(E)=31.567 E(BOND)=2398.174 E(ANGL)=1982.869 | | E(DIHE)=2876.780 E(IMPR)=339.475 E(VDW )=552.847 E(ELEC)=-21021.979 | | E(HARM)=0.000 E(CDIH)=18.304 E(NCS )=0.000 E(NOE )=75.901 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.679 E(kin)=53.936 temperature=3.091 | | Etotal =122.861 grad(E)=0.265 E(BOND)=44.567 E(ANGL)=40.882 | | E(DIHE)=9.616 E(IMPR)=20.228 E(VDW )=34.180 E(ELEC)=90.382 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5968.179 E(kin)=7024.911 temperature=402.585 | | Etotal =-12993.089 grad(E)=31.252 E(BOND)=2394.908 E(ANGL)=1889.656 | | E(DIHE)=2874.688 E(IMPR)=355.721 E(VDW )=572.536 E(ELEC)=-21177.319 | | E(HARM)=0.000 E(CDIH)=21.244 E(NCS )=0.000 E(NOE )=75.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5930.831 E(kin)=6992.762 temperature=400.742 | | Etotal =-12923.593 grad(E)=31.351 E(BOND)=2380.880 E(ANGL)=1952.843 | | E(DIHE)=2864.260 E(IMPR)=329.605 E(VDW )=621.552 E(ELEC)=-21162.417 | | E(HARM)=0.000 E(CDIH)=19.564 E(NCS )=0.000 E(NOE )=70.120 | | 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)=34.336 E(kin)=39.201 temperature=2.247 | | Etotal =46.960 grad(E)=0.162 E(BOND)=39.634 E(ANGL)=39.561 | | E(DIHE)=9.931 E(IMPR)=17.942 E(VDW )=19.015 E(ELEC)=53.874 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=7.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5814.248 E(kin)=6999.871 temperature=401.150 | | Etotal =-12814.120 grad(E)=31.513 E(BOND)=2393.851 E(ANGL)=1975.363 | | E(DIHE)=2873.650 E(IMPR)=337.008 E(VDW )=570.023 E(ELEC)=-21057.088 | | E(HARM)=0.000 E(CDIH)=18.619 E(NCS )=0.000 E(NOE )=74.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.263 E(kin)=50.822 temperature=2.913 | | Etotal =125.965 grad(E)=0.261 E(BOND)=44.028 E(ANGL)=42.589 | | E(DIHE)=11.108 E(IMPR)=20.140 E(VDW )=43.032 E(ELEC)=102.715 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=9.440 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.01008 0.02110 0.05642 ang. mom. [amu A/ps] :-138606.33771 188608.05768-141915.31803 kin. ener. [Kcal/mol] : 1.30464 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6411.927 E(kin)=6423.060 temperature=368.094 | | Etotal =-12834.987 grad(E)=31.137 E(BOND)=2357.696 E(ANGL)=1942.682 | | E(DIHE)=2874.688 E(IMPR)=498.010 E(VDW )=572.536 E(ELEC)=-21177.319 | | E(HARM)=0.000 E(CDIH)=21.244 E(NCS )=0.000 E(NOE )=75.476 | | 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 763743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6818.476 E(kin)=6629.184 temperature=379.906 | | Etotal =-13447.660 grad(E)=29.841 E(BOND)=2231.760 E(ANGL)=1812.090 | | E(DIHE)=2882.745 E(IMPR)=320.174 E(VDW )=647.988 E(ELEC)=-21443.533 | | E(HARM)=0.000 E(CDIH)=19.930 E(NCS )=0.000 E(NOE )=81.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6653.483 E(kin)=6596.555 temperature=378.036 | | Etotal =-13250.039 grad(E)=30.485 E(BOND)=2276.226 E(ANGL)=1837.267 | | E(DIHE)=2881.531 E(IMPR)=364.456 E(VDW )=617.533 E(ELEC)=-21315.770 | | E(HARM)=0.000 E(CDIH)=17.108 E(NCS )=0.000 E(NOE )=71.610 | | 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)=134.753 E(kin)=62.346 temperature=3.573 | | Etotal =128.650 grad(E)=0.411 E(BOND)=43.709 E(ANGL)=35.887 | | E(DIHE)=9.906 E(IMPR)=38.611 E(VDW )=50.584 E(ELEC)=108.947 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6861.495 E(kin)=6536.380 temperature=374.588 | | Etotal =-13397.876 grad(E)=30.133 E(BOND)=2259.601 E(ANGL)=1822.879 | | E(DIHE)=2890.557 E(IMPR)=342.215 E(VDW )=726.537 E(ELEC)=-21538.924 | | E(HARM)=0.000 E(CDIH)=27.854 E(NCS )=0.000 E(NOE )=71.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6863.779 E(kin)=6547.261 temperature=375.211 | | Etotal =-13411.040 grad(E)=30.259 E(BOND)=2247.522 E(ANGL)=1837.942 | | E(DIHE)=2876.031 E(IMPR)=337.206 E(VDW )=669.056 E(ELEC)=-21466.055 | | E(HARM)=0.000 E(CDIH)=19.684 E(NCS )=0.000 E(NOE )=67.575 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.257 E(kin)=44.775 temperature=2.566 | | Etotal =47.456 grad(E)=0.268 E(BOND)=40.519 E(ANGL)=30.360 | | E(DIHE)=6.563 E(IMPR)=7.884 E(VDW )=28.236 E(ELEC)=45.493 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=7.004 | | 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)=-6758.631 E(kin)=6571.908 temperature=376.624 | | Etotal =-13330.539 grad(E)=30.372 E(BOND)=2261.874 E(ANGL)=1837.605 | | E(DIHE)=2878.781 E(IMPR)=350.831 E(VDW )=643.295 E(ELEC)=-21390.912 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=69.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.931 E(kin)=59.610 temperature=3.416 | | Etotal =126.023 grad(E)=0.365 E(BOND)=44.521 E(ANGL)=33.240 | | E(DIHE)=8.841 E(IMPR)=31.018 E(VDW )=48.391 E(ELEC)=112.320 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=7.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6841.788 E(kin)=6551.656 temperature=375.463 | | Etotal =-13393.444 grad(E)=30.139 E(BOND)=2185.622 E(ANGL)=1849.709 | | E(DIHE)=2894.490 E(IMPR)=357.525 E(VDW )=595.037 E(ELEC)=-21372.768 | | E(HARM)=0.000 E(CDIH)=15.639 E(NCS )=0.000 E(NOE )=81.302 | | 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)=-6890.917 E(kin)=6541.053 temperature=374.856 | | Etotal =-13431.971 grad(E)=30.214 E(BOND)=2255.773 E(ANGL)=1826.249 | | E(DIHE)=2890.823 E(IMPR)=331.565 E(VDW )=672.433 E(ELEC)=-21502.924 | | E(HARM)=0.000 E(CDIH)=16.374 E(NCS )=0.000 E(NOE )=77.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.912 E(kin)=49.604 temperature=2.843 | | Etotal =59.888 grad(E)=0.257 E(BOND)=37.754 E(ANGL)=29.485 | | E(DIHE)=7.075 E(IMPR)=13.557 E(VDW )=37.550 E(ELEC)=73.715 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=6.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6802.726 E(kin)=6561.623 temperature=376.035 | | Etotal =-13364.350 grad(E)=30.319 E(BOND)=2259.840 E(ANGL)=1833.819 | | E(DIHE)=2882.795 E(IMPR)=344.409 E(VDW )=653.007 E(ELEC)=-21428.250 | | E(HARM)=0.000 E(CDIH)=17.722 E(NCS )=0.000 E(NOE )=72.307 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.934 E(kin)=58.315 temperature=3.342 | | Etotal =118.616 grad(E)=0.341 E(BOND)=42.483 E(ANGL)=32.482 | | E(DIHE)=10.051 E(IMPR)=28.021 E(VDW )=47.115 E(ELEC)=114.061 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=8.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6882.558 E(kin)=6533.087 temperature=374.399 | | Etotal =-13415.645 grad(E)=30.170 E(BOND)=2214.265 E(ANGL)=1812.527 | | E(DIHE)=2877.238 E(IMPR)=331.138 E(VDW )=573.139 E(ELEC)=-21311.070 | | E(HARM)=0.000 E(CDIH)=11.912 E(NCS )=0.000 E(NOE )=75.207 | | 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)=-6859.638 E(kin)=6549.457 temperature=375.337 | | Etotal =-13409.095 grad(E)=30.214 E(BOND)=2258.694 E(ANGL)=1829.931 | | E(DIHE)=2884.553 E(IMPR)=328.091 E(VDW )=583.672 E(ELEC)=-21381.951 | | E(HARM)=0.000 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=71.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.641 E(kin)=38.122 temperature=2.185 | | Etotal =40.704 grad(E)=0.239 E(BOND)=37.287 E(ANGL)=28.632 | | E(DIHE)=9.346 E(IMPR)=18.717 E(VDW )=48.760 E(ELEC)=55.810 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=5.977 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6816.954 E(kin)=6558.582 temperature=375.860 | | Etotal =-13375.536 grad(E)=30.293 E(BOND)=2259.554 E(ANGL)=1832.847 | | E(DIHE)=2883.235 E(IMPR)=340.329 E(VDW )=635.674 E(ELEC)=-21416.675 | | E(HARM)=0.000 E(CDIH)=17.429 E(NCS )=0.000 E(NOE )=72.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.945 E(kin)=54.236 temperature=3.108 | | Etotal =106.498 grad(E)=0.322 E(BOND)=41.248 E(ANGL)=31.608 | | E(DIHE)=9.909 E(IMPR)=26.951 E(VDW )=56.219 E(ELEC)=104.585 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=7.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.01644 0.01643 -0.01932 ang. mom. [amu A/ps] :-263049.27534 -45772.46428 125179.51580 kin. ener. [Kcal/mol] : 0.31954 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7200.696 E(kin)=6067.415 temperature=347.712 | | Etotal =-13268.111 grad(E)=30.101 E(BOND)=2175.759 E(ANGL)=1866.112 | | E(DIHE)=2877.238 E(IMPR)=463.593 E(VDW )=573.139 E(ELEC)=-21311.070 | | E(HARM)=0.000 E(CDIH)=11.912 E(NCS )=0.000 E(NOE )=75.207 | | 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 766518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7723.304 E(kin)=6120.913 temperature=350.778 | | Etotal =-13844.216 grad(E)=29.133 E(BOND)=2132.309 E(ANGL)=1733.574 | | E(DIHE)=2896.617 E(IMPR)=316.914 E(VDW )=682.385 E(ELEC)=-21693.236 | | E(HARM)=0.000 E(CDIH)=11.419 E(NCS )=0.000 E(NOE )=75.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7522.672 E(kin)=6172.202 temperature=353.718 | | Etotal =-13694.875 grad(E)=29.229 E(BOND)=2167.760 E(ANGL)=1746.181 | | E(DIHE)=2883.885 E(IMPR)=349.005 E(VDW )=626.480 E(ELEC)=-21558.089 | | E(HARM)=0.000 E(CDIH)=17.022 E(NCS )=0.000 E(NOE )=72.881 | | 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 50 steps ----------------------- | E(kin)+E(total)=169.355 E(kin)=48.109 temperature=2.757 | | Etotal =148.409 grad(E)=0.280 E(BOND)=45.240 E(ANGL)=37.485 | | E(DIHE)=6.123 E(IMPR)=36.241 E(VDW )=35.619 E(ELEC)=104.173 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7818.072 E(kin)=6149.787 temperature=352.433 | | Etotal =-13967.859 grad(E)=28.643 E(BOND)=2118.340 E(ANGL)=1722.194 | | E(DIHE)=2864.580 E(IMPR)=330.200 E(VDW )=654.606 E(ELEC)=-21750.270 | | E(HARM)=0.000 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=75.800 | | 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)=-7766.990 E(kin)=6118.383 temperature=350.633 | | Etotal =-13885.373 grad(E)=28.921 E(BOND)=2141.581 E(ANGL)=1728.177 | | E(DIHE)=2874.159 E(IMPR)=326.575 E(VDW )=637.959 E(ELEC)=-21688.515 | | E(HARM)=0.000 E(CDIH)=14.624 E(NCS )=0.000 E(NOE )=80.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.172 E(kin)=29.484 temperature=1.690 | | Etotal =40.606 grad(E)=0.203 E(BOND)=43.992 E(ANGL)=27.417 | | E(DIHE)=11.262 E(IMPR)=8.360 E(VDW )=28.372 E(ELEC)=45.556 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=8.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7644.831 E(kin)=6145.293 temperature=352.175 | | Etotal =-13790.124 grad(E)=29.075 E(BOND)=2154.671 E(ANGL)=1737.179 | | E(DIHE)=2879.022 E(IMPR)=337.790 E(VDW )=632.220 E(ELEC)=-21623.302 | | E(HARM)=0.000 E(CDIH)=15.823 E(NCS )=0.000 E(NOE )=76.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.989 E(kin)=48.125 temperature=2.758 | | Etotal =144.601 grad(E)=0.289 E(BOND)=46.501 E(ANGL)=34.051 | | E(DIHE)=10.287 E(IMPR)=28.590 E(VDW )=32.708 E(ELEC)=103.520 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=8.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7910.012 E(kin)=6160.802 temperature=353.064 | | Etotal =-14070.814 grad(E)=28.568 E(BOND)=2100.230 E(ANGL)=1699.760 | | E(DIHE)=2877.348 E(IMPR)=300.804 E(VDW )=842.097 E(ELEC)=-21996.315 | | E(HARM)=0.000 E(CDIH)=26.108 E(NCS )=0.000 E(NOE )=79.153 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7842.308 E(kin)=6118.852 temperature=350.660 | | Etotal =-13961.159 grad(E)=28.855 E(BOND)=2132.558 E(ANGL)=1720.622 | | E(DIHE)=2860.617 E(IMPR)=324.505 E(VDW )=766.694 E(ELEC)=-21858.107 | | E(HARM)=0.000 E(CDIH)=17.357 E(NCS )=0.000 E(NOE )=74.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.424 E(kin)=27.639 temperature=1.584 | | Etotal =44.891 grad(E)=0.151 E(BOND)=42.901 E(ANGL)=27.297 | | E(DIHE)=9.929 E(IMPR)=10.537 E(VDW )=44.476 E(ELEC)=66.691 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7710.657 E(kin)=6136.479 temperature=351.670 | | Etotal =-13847.136 grad(E)=29.002 E(BOND)=2147.300 E(ANGL)=1731.660 | | E(DIHE)=2872.887 E(IMPR)=333.362 E(VDW )=677.044 E(ELEC)=-21701.570 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=75.847 | | 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)=169.279 E(kin)=44.204 temperature=2.533 | | Etotal =145.300 grad(E)=0.272 E(BOND)=46.515 E(ANGL)=32.898 | | E(DIHE)=13.367 E(IMPR)=24.923 E(VDW )=73.424 E(ELEC)=144.495 | | E(HARM)=0.000 E(CDIH)=4.232 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 | ------------------------------------------------------------------------------- NBONDS: found 772396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7983.077 E(kin)=6089.163 temperature=348.959 | | Etotal =-14072.240 grad(E)=28.834 E(BOND)=2168.773 E(ANGL)=1708.504 | | E(DIHE)=2883.948 E(IMPR)=322.428 E(VDW )=755.224 E(ELEC)=-22002.363 | | E(HARM)=0.000 E(CDIH)=15.912 E(NCS )=0.000 E(NOE )=75.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8000.307 E(kin)=6116.169 temperature=350.506 | | Etotal =-14116.476 grad(E)=28.631 E(BOND)=2118.044 E(ANGL)=1675.661 | | E(DIHE)=2882.946 E(IMPR)=330.626 E(VDW )=816.830 E(ELEC)=-22030.237 | | E(HARM)=0.000 E(CDIH)=18.872 E(NCS )=0.000 E(NOE )=70.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.291 E(kin)=45.507 temperature=2.608 | | Etotal =55.213 grad(E)=0.142 E(BOND)=40.860 E(ANGL)=19.597 | | E(DIHE)=11.454 E(IMPR)=9.672 E(VDW )=23.021 E(ELEC)=52.200 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7783.069 E(kin)=6131.402 temperature=351.379 | | Etotal =-13914.471 grad(E)=28.909 E(BOND)=2139.986 E(ANGL)=1717.660 | | E(DIHE)=2875.402 E(IMPR)=332.678 E(VDW )=711.991 E(ELEC)=-21783.737 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=74.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.499 E(kin)=45.394 temperature=2.601 | | Etotal =173.776 grad(E)=0.294 E(BOND)=46.911 E(ANGL)=38.674 | | E(DIHE)=13.630 E(IMPR)=22.151 E(VDW )=88.541 E(ELEC)=191.297 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=7.805 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.04272 0.00302 0.04250 ang. mom. [amu A/ps] : -23217.33103 -17969.24382 -80658.40240 kin. ener. [Kcal/mol] : 1.27330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8318.638 E(kin)=5611.011 temperature=321.557 | | Etotal =-13929.650 grad(E)=28.870 E(BOND)=2132.381 E(ANGL)=1758.515 | | E(DIHE)=2883.948 E(IMPR)=451.399 E(VDW )=755.224 E(ELEC)=-22002.363 | | E(HARM)=0.000 E(CDIH)=15.912 E(NCS )=0.000 E(NOE )=75.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8736.311 E(kin)=5691.838 temperature=326.189 | | Etotal =-14428.150 grad(E)=28.009 E(BOND)=2067.158 E(ANGL)=1630.152 | | E(DIHE)=2860.534 E(IMPR)=303.050 E(VDW )=773.674 E(ELEC)=-22179.011 | | E(HARM)=0.000 E(CDIH)=26.191 E(NCS )=0.000 E(NOE )=90.103 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8568.886 E(kin)=5723.279 temperature=327.991 | | Etotal =-14292.165 grad(E)=28.304 E(BOND)=2052.418 E(ANGL)=1631.112 | | E(DIHE)=2874.294 E(IMPR)=343.520 E(VDW )=794.219 E(ELEC)=-22083.771 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=75.910 | | 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)=134.610 E(kin)=38.505 temperature=2.207 | | Etotal =117.740 grad(E)=0.189 E(BOND)=34.963 E(ANGL)=47.678 | | E(DIHE)=9.702 E(IMPR)=27.968 E(VDW )=32.658 E(ELEC)=72.945 | | E(HARM)=0.000 E(CDIH)=3.103 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 775247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8819.511 E(kin)=5620.595 temperature=322.106 | | Etotal =-14440.106 grad(E)=28.140 E(BOND)=2067.409 E(ANGL)=1617.324 | | E(DIHE)=2871.317 E(IMPR)=329.224 E(VDW )=863.940 E(ELEC)=-22286.362 | | E(HARM)=0.000 E(CDIH)=23.162 E(NCS )=0.000 E(NOE )=73.879 | | 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)=-8816.232 E(kin)=5679.595 temperature=325.487 | | Etotal =-14495.827 grad(E)=28.015 E(BOND)=2032.851 E(ANGL)=1609.914 | | E(DIHE)=2867.430 E(IMPR)=323.773 E(VDW )=820.793 E(ELEC)=-22248.548 | | E(HARM)=0.000 E(CDIH)=19.226 E(NCS )=0.000 E(NOE )=78.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.678 E(kin)=36.578 temperature=2.096 | | Etotal =40.004 grad(E)=0.174 E(BOND)=40.624 E(ANGL)=22.376 | | E(DIHE)=7.466 E(IMPR)=11.242 E(VDW )=44.652 E(ELEC)=70.184 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=12.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8692.559 E(kin)=5701.437 temperature=326.739 | | Etotal =-14393.996 grad(E)=28.160 E(BOND)=2042.635 E(ANGL)=1620.513 | | E(DIHE)=2870.862 E(IMPR)=333.647 E(VDW )=807.506 E(ELEC)=-22166.159 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=77.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.087 E(kin)=43.444 temperature=2.490 | | Etotal =134.540 grad(E)=0.232 E(BOND)=39.142 E(ANGL)=38.721 | | E(DIHE)=9.312 E(IMPR)=23.490 E(VDW )=41.312 E(ELEC)=109.139 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=11.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8920.410 E(kin)=5690.238 temperature=326.097 | | Etotal =-14610.649 grad(E)=27.902 E(BOND)=2027.247 E(ANGL)=1575.024 | | E(DIHE)=2881.014 E(IMPR)=318.982 E(VDW )=772.733 E(ELEC)=-22273.589 | | E(HARM)=0.000 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=77.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8834.098 E(kin)=5686.352 temperature=325.874 | | Etotal =-14520.451 grad(E)=27.944 E(BOND)=2025.063 E(ANGL)=1594.227 | | E(DIHE)=2871.924 E(IMPR)=316.843 E(VDW )=762.949 E(ELEC)=-22189.247 | | E(HARM)=0.000 E(CDIH)=15.419 E(NCS )=0.000 E(NOE )=82.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.419 E(kin)=33.484 temperature=1.919 | | Etotal =62.316 grad(E)=0.182 E(BOND)=33.845 E(ANGL)=28.595 | | E(DIHE)=4.895 E(IMPR)=6.172 E(VDW )=34.552 E(ELEC)=69.014 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=6.257 | | 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)=-8739.739 E(kin)=5696.409 temperature=326.451 | | Etotal =-14436.147 grad(E)=28.088 E(BOND)=2036.778 E(ANGL)=1611.751 | | E(DIHE)=2871.216 E(IMPR)=328.046 E(VDW )=792.654 E(ELEC)=-22173.855 | | E(HARM)=0.000 E(CDIH)=18.259 E(NCS )=0.000 E(NOE )=79.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.548 E(kin)=41.019 temperature=2.351 | | Etotal =130.059 grad(E)=0.239 E(BOND)=38.364 E(ANGL)=37.757 | | E(DIHE)=8.127 E(IMPR)=21.054 E(VDW )=44.463 E(ELEC)=98.219 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=10.522 | | 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 778380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8855.116 E(kin)=5661.745 temperature=324.464 | | Etotal =-14516.861 grad(E)=27.916 E(BOND)=2017.779 E(ANGL)=1608.215 | | E(DIHE)=2864.801 E(IMPR)=320.698 E(VDW )=840.272 E(ELEC)=-22258.340 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=75.378 | | 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)=-8886.535 E(kin)=5661.625 temperature=324.457 | | Etotal =-14548.161 grad(E)=27.887 E(BOND)=2015.388 E(ANGL)=1599.818 | | E(DIHE)=2861.885 E(IMPR)=317.826 E(VDW )=768.295 E(ELEC)=-22208.707 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=79.054 | | 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)=23.859 E(kin)=31.115 temperature=1.783 | | Etotal =35.821 grad(E)=0.178 E(BOND)=43.107 E(ANGL)=22.553 | | E(DIHE)=9.053 E(IMPR)=10.044 E(VDW )=37.254 E(ELEC)=56.958 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=7.721 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8776.438 E(kin)=5687.713 temperature=325.952 | | Etotal =-14464.151 grad(E)=28.038 E(BOND)=2031.430 E(ANGL)=1608.768 | | E(DIHE)=2868.883 E(IMPR)=325.491 E(VDW )=786.564 E(ELEC)=-22182.568 | | E(HARM)=0.000 E(CDIH)=18.265 E(NCS )=0.000 E(NOE )=79.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.215 E(kin)=41.603 temperature=2.384 | | Etotal =123.935 grad(E)=0.242 E(BOND)=40.672 E(ANGL)=34.973 | | E(DIHE)=9.292 E(IMPR)=19.423 E(VDW )=44.056 E(ELEC)=90.962 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=9.897 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.01976 0.03349 -0.06760 ang. mom. [amu A/ps] :-119212.51518-192371.79349 -68096.45698 kin. ener. [Kcal/mol] : 2.12719 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9131.603 E(kin)=5241.936 temperature=300.406 | | Etotal =-14373.538 grad(E)=28.055 E(BOND)=1985.855 E(ANGL)=1657.499 | | E(DIHE)=2864.801 E(IMPR)=446.661 E(VDW )=840.272 E(ELEC)=-22258.340 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=75.378 | | 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 780150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9686.465 E(kin)=5274.933 temperature=302.297 | | Etotal =-14961.398 grad(E)=26.804 E(BOND)=1923.882 E(ANGL)=1453.593 | | E(DIHE)=2865.264 E(IMPR)=309.100 E(VDW )=780.186 E(ELEC)=-22379.774 | | E(HARM)=0.000 E(CDIH)=12.942 E(NCS )=0.000 E(NOE )=73.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9507.923 E(kin)=5303.180 temperature=303.915 | | Etotal =-14811.103 grad(E)=26.926 E(BOND)=1935.621 E(ANGL)=1515.268 | | E(DIHE)=2872.740 E(IMPR)=321.483 E(VDW )=765.638 E(ELEC)=-22318.684 | | E(HARM)=0.000 E(CDIH)=19.430 E(NCS )=0.000 E(NOE )=77.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.585 E(kin)=53.252 temperature=3.052 | | Etotal =128.343 grad(E)=0.301 E(BOND)=34.675 E(ANGL)=43.361 | | E(DIHE)=10.519 E(IMPR)=25.314 E(VDW )=38.376 E(ELEC)=41.216 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=6.779 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9729.478 E(kin)=5238.569 temperature=300.213 | | Etotal =-14968.047 grad(E)=26.747 E(BOND)=1950.589 E(ANGL)=1492.248 | | E(DIHE)=2884.977 E(IMPR)=309.751 E(VDW )=800.256 E(ELEC)=-22495.012 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=76.997 | | 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)=-9747.222 E(kin)=5239.036 temperature=300.239 | | Etotal =-14986.258 grad(E)=26.647 E(BOND)=1908.709 E(ANGL)=1476.174 | | E(DIHE)=2866.018 E(IMPR)=299.777 E(VDW )=753.823 E(ELEC)=-22385.282 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=78.640 | | 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)=25.344 E(kin)=31.932 temperature=1.830 | | Etotal =34.585 grad(E)=0.159 E(BOND)=21.913 E(ANGL)=31.912 | | E(DIHE)=9.233 E(IMPR)=7.827 E(VDW )=22.837 E(ELEC)=36.595 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=3.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9627.573 E(kin)=5271.108 temperature=302.077 | | Etotal =-14898.681 grad(E)=26.787 E(BOND)=1922.165 E(ANGL)=1495.721 | | E(DIHE)=2869.379 E(IMPR)=310.630 E(VDW )=759.731 E(ELEC)=-22351.983 | | E(HARM)=0.000 E(CDIH)=17.655 E(NCS )=0.000 E(NOE )=78.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.856 E(kin)=54.372 temperature=3.116 | | Etotal =128.467 grad(E)=0.279 E(BOND)=31.974 E(ANGL)=42.795 | | E(DIHE)=10.452 E(IMPR)=21.652 E(VDW )=32.125 E(ELEC)=51.262 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=5.502 | | 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 780298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9894.185 E(kin)=5251.108 temperature=300.931 | | Etotal =-15145.294 grad(E)=26.521 E(BOND)=1925.574 E(ANGL)=1436.613 | | E(DIHE)=2861.880 E(IMPR)=317.130 E(VDW )=967.488 E(ELEC)=-22753.088 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=84.215 | | 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)=-9824.984 E(kin)=5255.363 temperature=301.175 | | Etotal =-15080.347 grad(E)=26.551 E(BOND)=1912.557 E(ANGL)=1471.919 | | E(DIHE)=2876.113 E(IMPR)=308.140 E(VDW )=892.735 E(ELEC)=-22631.042 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=74.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.870 E(kin)=25.915 temperature=1.485 | | Etotal =57.705 grad(E)=0.157 E(BOND)=17.353 E(ANGL)=33.028 | | E(DIHE)=7.910 E(IMPR)=12.843 E(VDW )=48.813 E(ELEC)=77.983 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=6.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9693.377 E(kin)=5265.859 temperature=301.777 | | Etotal =-14959.236 grad(E)=26.708 E(BOND)=1918.963 E(ANGL)=1487.787 | | E(DIHE)=2871.624 E(IMPR)=309.800 E(VDW )=804.065 E(ELEC)=-22445.003 | | E(HARM)=0.000 E(CDIH)=16.825 E(NCS )=0.000 E(NOE )=76.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.548 E(kin)=47.432 temperature=2.718 | | Etotal =139.451 grad(E)=0.269 E(BOND)=28.327 E(ANGL)=41.357 | | E(DIHE)=10.187 E(IMPR)=19.207 E(VDW )=73.576 E(ELEC)=145.204 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=6.284 | | 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 781261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9976.055 E(kin)=5231.936 temperature=299.833 | | Etotal =-15207.991 grad(E)=26.317 E(BOND)=1903.300 E(ANGL)=1455.464 | | E(DIHE)=2867.068 E(IMPR)=296.870 E(VDW )=860.562 E(ELEC)=-22681.593 | | E(HARM)=0.000 E(CDIH)=14.327 E(NCS )=0.000 E(NOE )=76.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9940.271 E(kin)=5243.716 temperature=300.508 | | Etotal =-15183.986 grad(E)=26.418 E(BOND)=1894.605 E(ANGL)=1455.705 | | E(DIHE)=2865.869 E(IMPR)=307.672 E(VDW )=922.144 E(ELEC)=-22721.145 | | E(HARM)=0.000 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=76.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.442 E(kin)=27.409 temperature=1.571 | | Etotal =42.867 grad(E)=0.132 E(BOND)=28.436 E(ANGL)=20.792 | | E(DIHE)=3.418 E(IMPR)=10.589 E(VDW )=37.322 E(ELEC)=24.466 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=8.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9755.100 E(kin)=5260.323 temperature=301.459 | | Etotal =-15015.424 grad(E)=26.635 E(BOND)=1912.873 E(ANGL)=1479.767 | | E(DIHE)=2870.185 E(IMPR)=309.268 E(VDW )=833.585 E(ELEC)=-22514.038 | | E(HARM)=0.000 E(CDIH)=16.280 E(NCS )=0.000 E(NOE )=76.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.541 E(kin)=44.352 temperature=2.542 | | Etotal =156.574 grad(E)=0.273 E(BOND)=30.253 E(ANGL)=39.798 | | E(DIHE)=9.325 E(IMPR)=17.480 E(VDW )=83.801 E(ELEC)=173.956 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=6.841 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.03086 -0.00192 -0.05820 ang. mom. [amu A/ps] : -4828.74020 12286.02172-153531.38855 kin. ener. [Kcal/mol] : 1.51922 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10288.725 E(kin)=4806.928 temperature=275.476 | | Etotal =-15095.653 grad(E)=26.542 E(BOND)=1872.723 E(ANGL)=1502.756 | | E(DIHE)=2867.068 E(IMPR)=392.494 E(VDW )=860.562 E(ELEC)=-22681.593 | | E(HARM)=0.000 E(CDIH)=14.327 E(NCS )=0.000 E(NOE )=76.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10692.363 E(kin)=4790.365 temperature=274.527 | | Etotal =-15482.728 grad(E)=25.859 E(BOND)=1855.004 E(ANGL)=1377.610 | | E(DIHE)=2869.255 E(IMPR)=296.257 E(VDW )=837.861 E(ELEC)=-22810.087 | | E(HARM)=0.000 E(CDIH)=18.200 E(NCS )=0.000 E(NOE )=73.172 | | 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)=-10533.070 E(kin)=4847.341 temperature=277.792 | | Etotal =-15380.411 grad(E)=26.005 E(BOND)=1835.128 E(ANGL)=1394.443 | | E(DIHE)=2873.171 E(IMPR)=316.576 E(VDW )=790.015 E(ELEC)=-22677.276 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=71.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.100 E(kin)=35.619 temperature=2.041 | | Etotal =106.663 grad(E)=0.229 E(BOND)=29.190 E(ANGL)=33.503 | | E(DIHE)=6.655 E(IMPR)=24.155 E(VDW )=29.304 E(ELEC)=74.943 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=8.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10903.233 E(kin)=4805.150 temperature=275.374 | | Etotal =-15708.383 grad(E)=25.699 E(BOND)=1844.323 E(ANGL)=1344.000 | | E(DIHE)=2877.381 E(IMPR)=281.225 E(VDW )=934.354 E(ELEC)=-23076.188 | | E(HARM)=0.000 E(CDIH)=17.621 E(NCS )=0.000 E(NOE )=68.901 | | 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)=-10779.909 E(kin)=4825.650 temperature=276.549 | | Etotal =-15605.559 grad(E)=25.666 E(BOND)=1811.456 E(ANGL)=1363.330 | | E(DIHE)=2878.021 E(IMPR)=290.100 E(VDW )=894.762 E(ELEC)=-22935.080 | | E(HARM)=0.000 E(CDIH)=15.235 E(NCS )=0.000 E(NOE )=76.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.840 E(kin)=30.195 temperature=1.730 | | Etotal =83.823 grad(E)=0.159 E(BOND)=29.058 E(ANGL)=27.865 | | E(DIHE)=6.058 E(IMPR)=13.868 E(VDW )=27.218 E(ELEC)=96.950 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=8.206 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10656.489 E(kin)=4836.495 temperature=277.171 | | Etotal =-15492.985 grad(E)=25.835 E(BOND)=1823.292 E(ANGL)=1378.887 | | E(DIHE)=2875.596 E(IMPR)=303.338 E(VDW )=842.389 E(ELEC)=-22806.178 | | E(HARM)=0.000 E(CDIH)=15.585 E(NCS )=0.000 E(NOE )=74.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.798 E(kin)=34.754 temperature=1.992 | | Etotal =147.901 grad(E)=0.260 E(BOND)=31.437 E(ANGL)=34.518 | | E(DIHE)=6.810 E(IMPR)=23.731 E(VDW )=59.521 E(ELEC)=155.318 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=8.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10915.362 E(kin)=4808.417 temperature=275.561 | | Etotal =-15723.779 grad(E)=25.352 E(BOND)=1798.363 E(ANGL)=1329.419 | | E(DIHE)=2877.491 E(IMPR)=279.656 E(VDW )=929.476 E(ELEC)=-23031.161 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=78.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10922.373 E(kin)=4798.788 temperature=275.010 | | Etotal =-15721.160 grad(E)=25.480 E(BOND)=1797.921 E(ANGL)=1350.707 | | E(DIHE)=2865.718 E(IMPR)=281.136 E(VDW )=947.709 E(ELEC)=-23052.799 | | E(HARM)=0.000 E(CDIH)=13.462 E(NCS )=0.000 E(NOE )=74.985 | | 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)=11.298 E(kin)=31.285 temperature=1.793 | | Etotal =30.956 grad(E)=0.176 E(BOND)=27.706 E(ANGL)=22.177 | | E(DIHE)=5.873 E(IMPR)=9.831 E(VDW )=26.050 E(ELEC)=42.380 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=7.193 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10745.117 E(kin)=4823.926 temperature=276.450 | | Etotal =-15569.043 grad(E)=25.717 E(BOND)=1814.835 E(ANGL)=1369.493 | | E(DIHE)=2872.303 E(IMPR)=295.937 E(VDW )=877.495 E(ELEC)=-22888.385 | | E(HARM)=0.000 E(CDIH)=14.877 E(NCS )=0.000 E(NOE )=74.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.041 E(kin)=38.045 temperature=2.180 | | Etotal =162.703 grad(E)=0.289 E(BOND)=32.524 E(ANGL)=33.686 | | E(DIHE)=8.006 E(IMPR)=22.742 E(VDW )=71.084 E(ELEC)=173.773 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=8.291 | | 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 784048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10972.851 E(kin)=4826.063 temperature=276.573 | | Etotal =-15798.914 grad(E)=25.298 E(BOND)=1769.467 E(ANGL)=1345.594 | | E(DIHE)=2878.855 E(IMPR)=299.946 E(VDW )=936.462 E(ELEC)=-23115.265 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=73.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10964.247 E(kin)=4806.703 temperature=275.463 | | Etotal =-15770.950 grad(E)=25.422 E(BOND)=1797.200 E(ANGL)=1359.573 | | E(DIHE)=2878.606 E(IMPR)=286.260 E(VDW )=933.557 E(ELEC)=-23116.072 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=75.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.413 E(kin)=31.710 temperature=1.817 | | Etotal =36.878 grad(E)=0.156 E(BOND)=29.137 E(ANGL)=27.583 | | E(DIHE)=7.734 E(IMPR)=10.704 E(VDW )=20.820 E(ELEC)=42.218 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=2.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10799.900 E(kin)=4819.620 temperature=276.204 | | Etotal =-15619.520 grad(E)=25.643 E(BOND)=1810.426 E(ANGL)=1367.013 | | E(DIHE)=2873.879 E(IMPR)=293.518 E(VDW )=891.511 E(ELEC)=-22945.307 | | E(HARM)=0.000 E(CDIH)=14.886 E(NCS )=0.000 E(NOE )=74.554 | | 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)=183.893 E(kin)=37.317 temperature=2.139 | | Etotal =166.847 grad(E)=0.291 E(BOND)=32.617 E(ANGL)=32.553 | | E(DIHE)=8.395 E(IMPR)=20.835 E(VDW )=66.988 E(ELEC)=181.146 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=7.277 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.03632 0.00145 -0.01263 ang. mom. [amu A/ps] :-122156.90797 91134.38934 -63388.79754 kin. ener. [Kcal/mol] : 0.51797 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11375.750 E(kin)=4313.095 temperature=247.176 | | Etotal =-15688.845 grad(E)=25.647 E(BOND)=1740.566 E(ANGL)=1389.595 | | E(DIHE)=2878.855 E(IMPR)=394.914 E(VDW )=936.462 E(ELEC)=-23115.265 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=73.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11794.400 E(kin)=4392.986 temperature=251.754 | | Etotal =-16187.387 grad(E)=24.501 E(BOND)=1658.951 E(ANGL)=1215.252 | | E(DIHE)=2869.635 E(IMPR)=279.941 E(VDW )=930.333 E(ELEC)=-23232.809 | | E(HARM)=0.000 E(CDIH)=12.236 E(NCS )=0.000 E(NOE )=79.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11633.789 E(kin)=4414.474 temperature=252.985 | | Etotal =-16048.263 grad(E)=24.842 E(BOND)=1712.138 E(ANGL)=1292.300 | | E(DIHE)=2866.169 E(IMPR)=282.949 E(VDW )=915.243 E(ELEC)=-23203.381 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=72.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.661 E(kin)=39.246 temperature=2.249 | | Etotal =100.886 grad(E)=0.239 E(BOND)=33.376 E(ANGL)=44.217 | | E(DIHE)=3.600 E(IMPR)=21.511 E(VDW )=33.131 E(ELEC)=70.423 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=4.849 | | 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 784880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11941.129 E(kin)=4360.412 temperature=249.887 | | Etotal =-16301.541 grad(E)=24.327 E(BOND)=1691.146 E(ANGL)=1242.321 | | E(DIHE)=2882.165 E(IMPR)=268.954 E(VDW )=1011.395 E(ELEC)=-23477.668 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=69.699 | | 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)=-11857.474 E(kin)=4379.781 temperature=250.997 | | Etotal =-16237.255 grad(E)=24.508 E(BOND)=1688.473 E(ANGL)=1252.733 | | E(DIHE)=2868.764 E(IMPR)=267.793 E(VDW )=974.506 E(ELEC)=-23376.974 | | E(HARM)=0.000 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=75.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.232 E(kin)=22.014 temperature=1.262 | | Etotal =53.956 grad(E)=0.141 E(BOND)=26.273 E(ANGL)=26.202 | | E(DIHE)=6.875 E(IMPR)=8.354 E(VDW )=34.030 E(ELEC)=88.598 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11745.632 E(kin)=4397.127 temperature=251.991 | | Etotal =-16142.759 grad(E)=24.675 E(BOND)=1700.306 E(ANGL)=1272.516 | | E(DIHE)=2867.467 E(IMPR)=275.371 E(VDW )=944.874 E(ELEC)=-23290.177 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=73.881 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.000 E(kin)=36.240 temperature=2.077 | | Etotal =124.395 grad(E)=0.258 E(BOND)=32.282 E(ANGL)=41.379 | | E(DIHE)=5.639 E(IMPR)=17.991 E(VDW )=44.787 E(ELEC)=118.060 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12005.165 E(kin)=4401.851 temperature=252.262 | | Etotal =-16407.015 grad(E)=24.071 E(BOND)=1722.809 E(ANGL)=1214.747 | | E(DIHE)=2871.583 E(IMPR)=265.079 E(VDW )=1134.674 E(ELEC)=-23703.037 | | E(HARM)=0.000 E(CDIH)=16.829 E(NCS )=0.000 E(NOE )=70.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11970.730 E(kin)=4370.988 temperature=250.493 | | Etotal =-16341.718 grad(E)=24.378 E(BOND)=1681.579 E(ANGL)=1232.307 | | E(DIHE)=2886.684 E(IMPR)=273.274 E(VDW )=1035.424 E(ELEC)=-23536.672 | | E(HARM)=0.000 E(CDIH)=14.133 E(NCS )=0.000 E(NOE )=71.554 | | 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)=14.354 E(kin)=23.988 temperature=1.375 | | Etotal =27.009 grad(E)=0.142 E(BOND)=31.995 E(ANGL)=22.725 | | E(DIHE)=7.146 E(IMPR)=8.318 E(VDW )=58.762 E(ELEC)=76.330 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=6.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11820.665 E(kin)=4388.414 temperature=251.492 | | Etotal =-16209.079 grad(E)=24.576 E(BOND)=1694.063 E(ANGL)=1259.113 | | E(DIHE)=2873.872 E(IMPR)=274.672 E(VDW )=975.058 E(ELEC)=-23372.342 | | E(HARM)=0.000 E(CDIH)=13.380 E(NCS )=0.000 E(NOE )=73.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.201 E(kin)=34.917 temperature=2.001 | | Etotal =139.125 grad(E)=0.266 E(BOND)=33.376 E(ANGL)=40.901 | | E(DIHE)=10.968 E(IMPR)=15.486 E(VDW )=65.653 E(ELEC)=157.278 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=5.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11994.506 E(kin)=4422.466 temperature=253.443 | | Etotal =-16416.972 grad(E)=24.029 E(BOND)=1663.935 E(ANGL)=1265.886 | | E(DIHE)=2871.817 E(IMPR)=285.321 E(VDW )=1071.732 E(ELEC)=-23654.979 | | E(HARM)=0.000 E(CDIH)=14.246 E(NCS )=0.000 E(NOE )=65.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11991.713 E(kin)=4361.603 temperature=249.955 | | Etotal =-16353.316 grad(E)=24.347 E(BOND)=1679.639 E(ANGL)=1245.161 | | E(DIHE)=2876.570 E(IMPR)=273.922 E(VDW )=1101.991 E(ELEC)=-23615.638 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=71.966 | | 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)=20.853 E(kin)=24.421 temperature=1.400 | | Etotal =30.579 grad(E)=0.188 E(BOND)=28.644 E(ANGL)=24.856 | | E(DIHE)=6.156 E(IMPR)=8.710 E(VDW )=26.778 E(ELEC)=41.308 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11863.427 E(kin)=4381.711 temperature=251.108 | | Etotal =-16245.138 grad(E)=24.519 E(BOND)=1690.457 E(ANGL)=1255.625 | | E(DIHE)=2874.547 E(IMPR)=274.485 E(VDW )=1006.791 E(ELEC)=-23433.166 | | E(HARM)=0.000 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=72.820 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.854 E(kin)=34.616 temperature=1.984 | | Etotal =136.570 grad(E)=0.268 E(BOND)=32.857 E(ANGL)=38.021 | | E(DIHE)=10.053 E(IMPR)=14.105 E(VDW )=80.206 E(ELEC)=173.429 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=5.162 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.02170 -0.00490 -0.00020 ang. mom. [amu A/ps] : -42984.39208 118572.82300 -36861.71836 kin. ener. [Kcal/mol] : 0.17312 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12413.521 E(kin)=3896.971 temperature=223.328 | | Etotal =-16310.492 grad(E)=24.622 E(BOND)=1639.113 E(ANGL)=1306.707 | | E(DIHE)=2871.817 E(IMPR)=375.803 E(VDW )=1071.732 E(ELEC)=-23654.979 | | E(HARM)=0.000 E(CDIH)=14.246 E(NCS )=0.000 E(NOE )=65.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12867.639 E(kin)=3997.629 temperature=229.097 | | Etotal =-16865.267 grad(E)=22.956 E(BOND)=1578.974 E(ANGL)=1157.708 | | E(DIHE)=2878.433 E(IMPR)=241.535 E(VDW )=1104.460 E(ELEC)=-23912.197 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=73.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12675.314 E(kin)=3982.063 temperature=228.205 | | Etotal =-16657.377 grad(E)=23.829 E(BOND)=1614.371 E(ANGL)=1175.390 | | E(DIHE)=2884.283 E(IMPR)=274.524 E(VDW )=1094.005 E(ELEC)=-23786.833 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=74.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.385 E(kin)=34.929 temperature=2.002 | | Etotal =128.259 grad(E)=0.321 E(BOND)=24.948 E(ANGL)=39.520 | | E(DIHE)=8.445 E(IMPR)=19.591 E(VDW )=20.754 E(ELEC)=86.488 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12985.453 E(kin)=3938.702 temperature=225.720 | | Etotal =-16924.155 grad(E)=23.416 E(BOND)=1602.075 E(ANGL)=1135.142 | | E(DIHE)=2862.120 E(IMPR)=247.495 E(VDW )=1184.395 E(ELEC)=-24043.199 | | E(HARM)=0.000 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=77.077 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12921.915 E(kin)=3940.374 temperature=225.816 | | Etotal =-16862.288 grad(E)=23.484 E(BOND)=1592.312 E(ANGL)=1136.523 | | E(DIHE)=2880.211 E(IMPR)=259.426 E(VDW )=1135.191 E(ELEC)=-23950.708 | | E(HARM)=0.000 E(CDIH)=11.674 E(NCS )=0.000 E(NOE )=73.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.613 E(kin)=23.870 temperature=1.368 | | Etotal =42.007 grad(E)=0.248 E(BOND)=24.526 E(ANGL)=24.880 | | E(DIHE)=6.177 E(IMPR)=7.831 E(VDW )=21.421 E(ELEC)=38.598 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12798.614 E(kin)=3961.218 temperature=227.010 | | Etotal =-16759.833 grad(E)=23.657 E(BOND)=1603.341 E(ANGL)=1155.957 | | E(DIHE)=2882.247 E(IMPR)=266.975 E(VDW )=1114.598 E(ELEC)=-23868.770 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=73.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.405 E(kin)=36.461 temperature=2.090 | | Etotal =140.017 grad(E)=0.335 E(BOND)=27.085 E(ANGL)=38.316 | | E(DIHE)=7.673 E(IMPR)=16.720 E(VDW )=29.476 E(ELEC)=105.824 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=4.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13020.356 E(kin)=3920.196 temperature=224.659 | | Etotal =-16940.551 grad(E)=23.593 E(BOND)=1576.386 E(ANGL)=1148.269 | | E(DIHE)=2875.190 E(IMPR)=238.063 E(VDW )=1149.992 E(ELEC)=-24015.060 | | E(HARM)=0.000 E(CDIH)=16.039 E(NCS )=0.000 E(NOE )=70.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13021.746 E(kin)=3930.826 temperature=225.268 | | Etotal =-16952.572 grad(E)=23.334 E(BOND)=1588.642 E(ANGL)=1114.805 | | E(DIHE)=2872.133 E(IMPR)=255.780 E(VDW )=1205.696 E(ELEC)=-24072.865 | | E(HARM)=0.000 E(CDIH)=12.454 E(NCS )=0.000 E(NOE )=70.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.129 E(kin)=21.818 temperature=1.250 | | Etotal =25.209 grad(E)=0.249 E(BOND)=26.595 E(ANGL)=23.313 | | E(DIHE)=7.629 E(IMPR)=13.658 E(VDW )=25.297 E(ELEC)=41.361 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=4.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12872.991 E(kin)=3951.088 temperature=226.430 | | Etotal =-16824.079 grad(E)=23.549 E(BOND)=1598.442 E(ANGL)=1142.239 | | E(DIHE)=2878.875 E(IMPR)=263.243 E(VDW )=1144.964 E(ELEC)=-23936.802 | | E(HARM)=0.000 E(CDIH)=12.080 E(NCS )=0.000 E(NOE )=72.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.270 E(kin)=35.358 temperature=2.026 | | Etotal =146.754 grad(E)=0.344 E(BOND)=27.800 E(ANGL)=39.195 | | E(DIHE)=9.022 E(IMPR)=16.625 E(VDW )=51.349 E(ELEC)=131.501 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13048.534 E(kin)=3957.484 temperature=226.796 | | Etotal =-17006.018 grad(E)=23.197 E(BOND)=1604.729 E(ANGL)=1127.536 | | E(DIHE)=2860.042 E(IMPR)=265.614 E(VDW )=1101.992 E(ELEC)=-24046.641 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=63.327 | | 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)=-13016.261 E(kin)=3930.108 temperature=225.227 | | Etotal =-16946.370 grad(E)=23.318 E(BOND)=1579.139 E(ANGL)=1140.994 | | E(DIHE)=2864.908 E(IMPR)=253.756 E(VDW )=1130.859 E(ELEC)=-24000.880 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=71.679 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.031 E(kin)=22.666 temperature=1.299 | | Etotal =30.171 grad(E)=0.155 E(BOND)=28.407 E(ANGL)=19.224 | | E(DIHE)=6.272 E(IMPR)=9.417 E(VDW )=14.384 E(ELEC)=37.525 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=5.521 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12908.809 E(kin)=3945.843 temperature=226.129 | | Etotal =-16854.652 grad(E)=23.492 E(BOND)=1593.616 E(ANGL)=1141.928 | | E(DIHE)=2875.384 E(IMPR)=260.872 E(VDW )=1141.438 E(ELEC)=-23952.821 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=72.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.611 E(kin)=33.891 temperature=1.942 | | Etotal =138.507 grad(E)=0.324 E(BOND)=29.176 E(ANGL)=35.283 | | E(DIHE)=10.366 E(IMPR)=15.695 E(VDW )=45.460 E(ELEC)=118.707 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=4.936 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00099 0.02545 0.00286 ang. mom. [amu A/ps] :-159119.62200-175788.53909 21675.97108 kin. ener. [Kcal/mol] : 0.22976 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13542.913 E(kin)=3427.566 temperature=196.427 | | Etotal =-16970.479 grad(E)=23.317 E(BOND)=1582.212 E(ANGL)=1166.298 | | E(DIHE)=2860.042 E(IMPR)=284.909 E(VDW )=1101.992 E(ELEC)=-24046.641 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=63.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13893.015 E(kin)=3510.039 temperature=201.154 | | Etotal =-17403.054 grad(E)=22.673 E(BOND)=1581.899 E(ANGL)=1052.031 | | E(DIHE)=2876.290 E(IMPR)=242.682 E(VDW )=1121.168 E(ELEC)=-24362.991 | | E(HARM)=0.000 E(CDIH)=13.480 E(NCS )=0.000 E(NOE )=72.386 | | 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)=-13736.857 E(kin)=3534.553 temperature=202.559 | | Etotal =-17271.410 grad(E)=22.636 E(BOND)=1517.091 E(ANGL)=1079.240 | | E(DIHE)=2877.027 E(IMPR)=242.576 E(VDW )=1091.674 E(ELEC)=-24160.630 | | E(HARM)=0.000 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=68.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.023 E(kin)=29.867 temperature=1.712 | | Etotal =115.766 grad(E)=0.248 E(BOND)=37.415 E(ANGL)=30.082 | | E(DIHE)=7.185 E(IMPR)=12.507 E(VDW )=19.074 E(ELEC)=85.704 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=3.585 | | 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 795743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14039.176 E(kin)=3486.314 temperature=199.794 | | Etotal =-17525.490 grad(E)=22.238 E(BOND)=1550.974 E(ANGL)=1076.031 | | E(DIHE)=2869.643 E(IMPR)=246.250 E(VDW )=1270.804 E(ELEC)=-24615.309 | | E(HARM)=0.000 E(CDIH)=11.643 E(NCS )=0.000 E(NOE )=64.474 | | 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)=-13999.829 E(kin)=3506.822 temperature=200.969 | | Etotal =-17506.651 grad(E)=22.229 E(BOND)=1504.908 E(ANGL)=1036.395 | | E(DIHE)=2869.154 E(IMPR)=233.844 E(VDW )=1261.789 E(ELEC)=-24494.044 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=69.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.856 E(kin)=25.009 temperature=1.433 | | Etotal =39.655 grad(E)=0.215 E(BOND)=43.077 E(ANGL)=18.647 | | E(DIHE)=4.568 E(IMPR)=11.012 E(VDW )=53.793 E(ELEC)=86.525 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13868.343 E(kin)=3520.687 temperature=201.764 | | Etotal =-17389.030 grad(E)=22.432 E(BOND)=1510.999 E(ANGL)=1057.817 | | E(DIHE)=2873.091 E(IMPR)=238.210 E(VDW )=1176.731 E(ELEC)=-24327.337 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=69.235 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.577 E(kin)=30.838 temperature=1.767 | | Etotal =146.020 grad(E)=0.309 E(BOND)=40.803 E(ANGL)=32.943 | | E(DIHE)=7.193 E(IMPR)=12.566 E(VDW )=94.146 E(ELEC)=187.635 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=3.629 | | 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 797633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14052.361 E(kin)=3496.210 temperature=200.361 | | Etotal =-17548.570 grad(E)=22.042 E(BOND)=1517.469 E(ANGL)=1019.856 | | E(DIHE)=2877.640 E(IMPR)=253.748 E(VDW )=1354.589 E(ELEC)=-24659.864 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=71.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14069.960 E(kin)=3491.474 temperature=200.090 | | Etotal =-17561.434 grad(E)=22.148 E(BOND)=1490.453 E(ANGL)=1028.435 | | E(DIHE)=2882.322 E(IMPR)=237.001 E(VDW )=1341.665 E(ELEC)=-24628.206 | | E(HARM)=0.000 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=71.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.440 E(kin)=23.609 temperature=1.353 | | Etotal =27.631 grad(E)=0.162 E(BOND)=38.048 E(ANGL)=20.859 | | E(DIHE)=3.653 E(IMPR)=11.454 E(VDW )=19.620 E(ELEC)=42.121 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13935.549 E(kin)=3510.950 temperature=201.206 | | Etotal =-17446.498 grad(E)=22.338 E(BOND)=1504.150 E(ANGL)=1048.023 | | E(DIHE)=2876.168 E(IMPR)=237.807 E(VDW )=1231.709 E(ELEC)=-24427.627 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=70.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.324 E(kin)=31.772 temperature=1.821 | | Etotal =145.169 grad(E)=0.301 E(BOND)=41.064 E(ANGL)=32.563 | | E(DIHE)=7.608 E(IMPR)=12.220 E(VDW )=109.920 E(ELEC)=210.187 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=4.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 799038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14050.601 E(kin)=3511.928 temperature=201.262 | | Etotal =-17562.529 grad(E)=21.875 E(BOND)=1499.474 E(ANGL)=1042.580 | | E(DIHE)=2865.562 E(IMPR)=244.410 E(VDW )=1290.129 E(ELEC)=-24585.845 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=69.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14049.937 E(kin)=3489.977 temperature=200.004 | | Etotal =-17539.914 grad(E)=22.162 E(BOND)=1493.167 E(ANGL)=1040.280 | | E(DIHE)=2875.567 E(IMPR)=238.980 E(VDW )=1274.082 E(ELEC)=-24546.847 | | E(HARM)=0.000 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=72.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.191 E(kin)=20.608 temperature=1.181 | | Etotal =21.738 grad(E)=0.218 E(BOND)=41.712 E(ANGL)=20.923 | | E(DIHE)=5.607 E(IMPR)=12.679 E(VDW )=28.579 E(ELEC)=46.062 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=4.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13964.146 E(kin)=3505.706 temperature=200.906 | | Etotal =-17469.852 grad(E)=22.294 E(BOND)=1501.405 E(ANGL)=1046.087 | | E(DIHE)=2876.018 E(IMPR)=238.100 E(VDW )=1242.302 E(ELEC)=-24457.432 | | E(HARM)=0.000 E(CDIH)=12.815 E(NCS )=0.000 E(NOE )=70.852 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.091 E(kin)=30.753 temperature=1.762 | | Etotal =132.514 grad(E)=0.292 E(BOND)=41.501 E(ANGL)=30.265 | | E(DIHE)=7.165 E(IMPR)=12.347 E(VDW )=97.993 E(ELEC)=190.603 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00368 0.02196 -0.01425 ang. mom. [amu A/ps] : -98860.94118 7493.10685 -49194.22113 kin. ener. [Kcal/mol] : 0.24443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14537.975 E(kin)=2998.639 temperature=171.846 | | Etotal =-17536.614 grad(E)=21.950 E(BOND)=1478.113 E(ANGL)=1079.696 | | E(DIHE)=2865.562 E(IMPR)=254.571 E(VDW )=1290.129 E(ELEC)=-24585.845 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=69.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14904.764 E(kin)=3087.434 temperature=176.935 | | Etotal =-17992.198 grad(E)=20.829 E(BOND)=1405.878 E(ANGL)=945.200 | | E(DIHE)=2869.036 E(IMPR)=227.854 E(VDW )=1332.629 E(ELEC)=-24858.273 | | E(HARM)=0.000 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=74.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14750.311 E(kin)=3099.935 temperature=177.652 | | Etotal =-17850.247 grad(E)=21.239 E(BOND)=1430.593 E(ANGL)=980.491 | | E(DIHE)=2870.500 E(IMPR)=223.557 E(VDW )=1273.174 E(ELEC)=-24712.674 | | E(HARM)=0.000 E(CDIH)=10.930 E(NCS )=0.000 E(NOE )=73.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.209 E(kin)=30.467 temperature=1.746 | | Etotal =115.541 grad(E)=0.284 E(BOND)=44.755 E(ANGL)=33.087 | | E(DIHE)=5.126 E(IMPR)=9.541 E(VDW )=25.386 E(ELEC)=94.860 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=2.531 | | 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 799189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15009.738 E(kin)=3050.581 temperature=174.823 | | Etotal =-18060.320 grad(E)=20.685 E(BOND)=1437.104 E(ANGL)=920.939 | | E(DIHE)=2868.197 E(IMPR)=218.481 E(VDW )=1351.684 E(ELEC)=-24933.802 | | E(HARM)=0.000 E(CDIH)=16.871 E(NCS )=0.000 E(NOE )=60.207 | | 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)=-14986.574 E(kin)=3065.769 temperature=175.694 | | Etotal =-18052.343 grad(E)=20.847 E(BOND)=1400.544 E(ANGL)=943.137 | | E(DIHE)=2873.052 E(IMPR)=215.203 E(VDW )=1332.031 E(ELEC)=-24898.582 | | E(HARM)=0.000 E(CDIH)=12.507 E(NCS )=0.000 E(NOE )=69.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.640 E(kin)=19.647 temperature=1.126 | | Etotal =26.513 grad(E)=0.177 E(BOND)=37.555 E(ANGL)=20.517 | | E(DIHE)=2.499 E(IMPR)=6.954 E(VDW )=20.005 E(ELEC)=42.234 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14868.443 E(kin)=3082.852 temperature=176.673 | | Etotal =-17951.295 grad(E)=21.043 E(BOND)=1415.568 E(ANGL)=961.814 | | E(DIHE)=2871.776 E(IMPR)=219.380 E(VDW )=1302.602 E(ELEC)=-24805.628 | | E(HARM)=0.000 E(CDIH)=11.718 E(NCS )=0.000 E(NOE )=71.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.840 E(kin)=30.805 temperature=1.765 | | Etotal =131.290 grad(E)=0.307 E(BOND)=43.960 E(ANGL)=33.267 | | E(DIHE)=4.229 E(IMPR)=9.335 E(VDW )=37.260 E(ELEC)=118.455 | | E(HARM)=0.000 E(CDIH)=2.064 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 798899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15082.814 E(kin)=3051.514 temperature=174.877 | | Etotal =-18134.327 grad(E)=20.610 E(BOND)=1425.231 E(ANGL)=928.449 | | E(DIHE)=2861.248 E(IMPR)=205.580 E(VDW )=1304.836 E(ELEC)=-24945.859 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=74.033 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15028.783 E(kin)=3062.317 temperature=175.496 | | Etotal =-18091.100 grad(E)=20.787 E(BOND)=1401.139 E(ANGL)=931.367 | | E(DIHE)=2860.803 E(IMPR)=205.489 E(VDW )=1332.096 E(ELEC)=-24904.486 | | E(HARM)=0.000 E(CDIH)=11.718 E(NCS )=0.000 E(NOE )=70.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.966 E(kin)=20.057 temperature=1.149 | | Etotal =34.584 grad(E)=0.198 E(BOND)=33.994 E(ANGL)=15.513 | | E(DIHE)=6.120 E(IMPR)=8.858 E(VDW )=25.785 E(ELEC)=41.959 | | E(HARM)=0.000 E(CDIH)=2.016 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)=-14921.890 E(kin)=3076.007 temperature=176.280 | | Etotal =-17997.897 grad(E)=20.958 E(BOND)=1410.759 E(ANGL)=951.665 | | E(DIHE)=2868.118 E(IMPR)=214.750 E(VDW )=1312.434 E(ELEC)=-24838.580 | | E(HARM)=0.000 E(CDIH)=11.718 E(NCS )=0.000 E(NOE )=71.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.474 E(kin)=29.334 temperature=1.681 | | Etotal =127.411 grad(E)=0.301 E(BOND)=41.470 E(ANGL)=32.000 | | E(DIHE)=7.153 E(IMPR)=11.275 E(VDW )=36.613 E(ELEC)=110.059 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=5.081 | | 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 798947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15089.008 E(kin)=3068.148 temperature=175.830 | | Etotal =-18157.156 grad(E)=20.501 E(BOND)=1424.557 E(ANGL)=912.822 | | E(DIHE)=2866.928 E(IMPR)=209.708 E(VDW )=1326.284 E(ELEC)=-24975.846 | | E(HARM)=0.000 E(CDIH)=13.292 E(NCS )=0.000 E(NOE )=65.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15086.341 E(kin)=3054.855 temperature=175.068 | | Etotal =-18141.196 grad(E)=20.698 E(BOND)=1395.051 E(ANGL)=922.337 | | E(DIHE)=2865.652 E(IMPR)=200.440 E(VDW )=1306.007 E(ELEC)=-24909.864 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=66.300 | | 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)=8.071 E(kin)=16.590 temperature=0.951 | | Etotal =16.777 grad(E)=0.099 E(BOND)=39.116 E(ANGL)=18.582 | | E(DIHE)=4.489 E(IMPR)=7.552 E(VDW )=11.085 E(ELEC)=44.038 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=5.468 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14963.002 E(kin)=3070.719 temperature=175.977 | | Etotal =-18033.722 grad(E)=20.893 E(BOND)=1406.832 E(ANGL)=944.333 | | E(DIHE)=2867.502 E(IMPR)=211.172 E(VDW )=1310.827 E(ELEC)=-24856.401 | | E(HARM)=0.000 E(CDIH)=12.009 E(NCS )=0.000 E(NOE )=70.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.019 E(kin)=28.250 temperature=1.619 | | Etotal =126.869 grad(E)=0.288 E(BOND)=41.456 E(ANGL)=31.868 | | E(DIHE)=6.675 E(IMPR)=12.166 E(VDW )=32.308 E(ELEC)=102.578 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=5.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.03569 -0.00764 -0.03030 ang. mom. [amu A/ps] : 82772.53787 -39884.63636 -62901.85620 kin. ener. [Kcal/mol] : 0.78727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15506.832 E(kin)=2617.582 temperature=150.009 | | Etotal =-18124.414 grad(E)=20.651 E(BOND)=1414.358 E(ANGL)=945.124 | | E(DIHE)=2866.928 E(IMPR)=220.348 E(VDW )=1326.284 E(ELEC)=-24975.846 | | E(HARM)=0.000 E(CDIH)=13.292 E(NCS )=0.000 E(NOE )=65.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15887.944 E(kin)=2657.831 temperature=152.315 | | Etotal =-18545.775 grad(E)=19.593 E(BOND)=1332.815 E(ANGL)=842.449 | | E(DIHE)=2863.354 E(IMPR)=195.781 E(VDW )=1242.612 E(ELEC)=-25111.958 | | E(HARM)=0.000 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=74.408 | | 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)=-15737.576 E(kin)=2664.835 temperature=152.717 | | Etotal =-18402.411 grad(E)=19.935 E(BOND)=1335.531 E(ANGL)=866.113 | | E(DIHE)=2865.850 E(IMPR)=192.171 E(VDW )=1271.425 E(ELEC)=-25016.201 | | E(HARM)=0.000 E(CDIH)=12.832 E(NCS )=0.000 E(NOE )=69.868 | | 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)=121.555 E(kin)=24.811 temperature=1.422 | | Etotal =106.605 grad(E)=0.296 E(BOND)=22.303 E(ANGL)=23.822 | | E(DIHE)=4.499 E(IMPR)=9.444 E(VDW )=37.092 E(ELEC)=44.269 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=3.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15978.001 E(kin)=2635.924 temperature=151.060 | | Etotal =-18613.924 grad(E)=19.477 E(BOND)=1310.695 E(ANGL)=837.917 | | E(DIHE)=2874.857 E(IMPR)=189.712 E(VDW )=1394.219 E(ELEC)=-25294.593 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=63.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15958.820 E(kin)=2627.872 temperature=150.598 | | Etotal =-18586.692 grad(E)=19.514 E(BOND)=1311.798 E(ANGL)=835.901 | | E(DIHE)=2866.953 E(IMPR)=192.684 E(VDW )=1337.074 E(ELEC)=-25210.556 | | E(HARM)=0.000 E(CDIH)=11.446 E(NCS )=0.000 E(NOE )=68.009 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.242 E(kin)=16.711 temperature=0.958 | | Etotal =21.949 grad(E)=0.134 E(BOND)=23.244 E(ANGL)=13.400 | | E(DIHE)=4.116 E(IMPR)=8.625 E(VDW )=41.598 E(ELEC)=61.760 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=4.160 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15848.198 E(kin)=2646.353 temperature=151.658 | | Etotal =-18494.552 grad(E)=19.724 E(BOND)=1323.664 E(ANGL)=851.007 | | E(DIHE)=2866.401 E(IMPR)=192.427 E(VDW )=1304.250 E(ELEC)=-25113.378 | | E(HARM)=0.000 E(CDIH)=12.139 E(NCS )=0.000 E(NOE )=68.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.313 E(kin)=28.089 temperature=1.610 | | Etotal =120.055 grad(E)=0.311 E(BOND)=25.684 E(ANGL)=24.530 | | E(DIHE)=4.347 E(IMPR)=9.047 E(VDW )=51.289 E(ELEC)=111.043 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=4.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16036.760 E(kin)=2614.081 temperature=149.808 | | Etotal =-18650.841 grad(E)=19.157 E(BOND)=1297.100 E(ANGL)=809.206 | | E(DIHE)=2851.226 E(IMPR)=205.834 E(VDW )=1418.137 E(ELEC)=-25314.590 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=71.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16035.884 E(kin)=2623.582 temperature=150.353 | | Etotal =-18659.466 grad(E)=19.388 E(BOND)=1308.549 E(ANGL)=822.393 | | E(DIHE)=2863.767 E(IMPR)=198.056 E(VDW )=1397.744 E(ELEC)=-25330.068 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=69.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.837 E(kin)=17.356 temperature=0.995 | | Etotal =25.174 grad(E)=0.106 E(BOND)=20.286 E(ANGL)=13.548 | | E(DIHE)=6.604 E(IMPR)=6.064 E(VDW )=14.025 E(ELEC)=26.504 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=4.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15910.760 E(kin)=2638.763 temperature=151.223 | | Etotal =-18549.523 grad(E)=19.612 E(BOND)=1318.626 E(ANGL)=841.469 | | E(DIHE)=2865.523 E(IMPR)=194.303 E(VDW )=1335.415 E(ELEC)=-25185.608 | | E(HARM)=0.000 E(CDIH)=11.784 E(NCS )=0.000 E(NOE )=68.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.285 E(kin)=27.233 temperature=1.561 | | Etotal =125.951 grad(E)=0.306 E(BOND)=25.055 E(ANGL)=25.382 | | E(DIHE)=5.355 E(IMPR)=8.595 E(VDW )=61.333 E(ELEC)=137.436 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=4.181 | | 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 803415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16021.420 E(kin)=2601.237 temperature=149.072 | | Etotal =-18622.657 grad(E)=19.381 E(BOND)=1320.627 E(ANGL)=852.543 | | E(DIHE)=2860.369 E(IMPR)=186.481 E(VDW )=1504.739 E(ELEC)=-25432.463 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=71.425 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16040.953 E(kin)=2615.496 temperature=149.889 | | Etotal =-18656.449 grad(E)=19.355 E(BOND)=1316.204 E(ANGL)=836.548 | | E(DIHE)=2864.117 E(IMPR)=195.546 E(VDW )=1452.469 E(ELEC)=-25400.224 | | E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=68.590 | | 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)=12.244 E(kin)=20.238 temperature=1.160 | | Etotal =23.171 grad(E)=0.128 E(BOND)=22.970 E(ANGL)=14.624 | | E(DIHE)=4.410 E(IMPR)=7.268 E(VDW )=30.943 E(ELEC)=43.565 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=2.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15943.308 E(kin)=2632.946 temperature=150.889 | | Etotal =-18576.255 grad(E)=19.548 E(BOND)=1318.020 E(ANGL)=840.239 | | E(DIHE)=2865.172 E(IMPR)=194.614 E(VDW )=1364.678 E(ELEC)=-25239.262 | | E(HARM)=0.000 E(CDIH)=11.413 E(NCS )=0.000 E(NOE )=68.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.799 E(kin)=27.570 temperature=1.580 | | Etotal =119.062 grad(E)=0.295 E(BOND)=24.572 E(ANGL)=23.264 | | E(DIHE)=5.171 E(IMPR)=8.300 E(VDW )=75.032 E(ELEC)=152.569 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=3.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.01631 -0.00740 0.00867 ang. mom. [amu A/ps] : 69510.89428 32715.72300 102440.89322 kin. ener. [Kcal/mol] : 0.13851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16379.533 E(kin)=2205.946 temperature=126.419 | | Etotal =-18585.479 grad(E)=19.574 E(BOND)=1320.627 E(ANGL)=882.961 | | E(DIHE)=2860.369 E(IMPR)=193.241 E(VDW )=1504.739 E(ELEC)=-25432.463 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=71.425 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16928.436 E(kin)=2189.225 temperature=125.460 | | Etotal =-19117.662 grad(E)=18.124 E(BOND)=1236.848 E(ANGL)=737.324 | | E(DIHE)=2861.887 E(IMPR)=178.886 E(VDW )=1421.952 E(ELEC)=-25631.129 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=69.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16727.939 E(kin)=2247.639 temperature=128.808 | | Etotal =-18975.577 grad(E)=18.313 E(BOND)=1237.688 E(ANGL)=770.341 | | E(DIHE)=2868.008 E(IMPR)=175.377 E(VDW )=1429.074 E(ELEC)=-25535.365 | | E(HARM)=0.000 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=68.497 | | 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)=163.561 E(kin)=38.543 temperature=2.209 | | Etotal =132.737 grad(E)=0.356 E(BOND)=25.972 E(ANGL)=29.799 | | E(DIHE)=5.196 E(IMPR)=5.594 E(VDW )=29.930 E(ELEC)=60.933 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=2.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17035.090 E(kin)=2219.269 temperature=127.182 | | Etotal =-19254.360 grad(E)=17.370 E(BOND)=1200.205 E(ANGL)=716.686 | | E(DIHE)=2855.337 E(IMPR)=161.135 E(VDW )=1567.480 E(ELEC)=-25838.270 | | E(HARM)=0.000 E(CDIH)=9.222 E(NCS )=0.000 E(NOE )=73.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16987.190 E(kin)=2194.217 temperature=125.747 | | Etotal =-19181.407 grad(E)=17.808 E(BOND)=1213.804 E(ANGL)=726.081 | | E(DIHE)=2862.813 E(IMPR)=173.825 E(VDW )=1526.342 E(ELEC)=-25763.269 | | E(HARM)=0.000 E(CDIH)=9.773 E(NCS )=0.000 E(NOE )=69.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.373 E(kin)=16.306 temperature=0.934 | | Etotal =30.271 grad(E)=0.207 E(BOND)=19.343 E(ANGL)=12.605 | | E(DIHE)=3.179 E(IMPR)=5.869 E(VDW )=42.003 E(ELEC)=71.361 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16857.564 E(kin)=2220.928 temperature=127.277 | | Etotal =-19078.492 grad(E)=18.061 E(BOND)=1225.746 E(ANGL)=748.211 | | E(DIHE)=2865.411 E(IMPR)=174.601 E(VDW )=1477.708 E(ELEC)=-25649.317 | | E(HARM)=0.000 E(CDIH)=10.288 E(NCS )=0.000 E(NOE )=68.860 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.796 E(kin)=39.864 temperature=2.285 | | Etotal =140.923 grad(E)=0.385 E(BOND)=25.826 E(ANGL)=31.831 | | E(DIHE)=5.030 E(IMPR)=5.785 E(VDW )=60.789 E(ELEC)=131.862 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=2.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17031.583 E(kin)=2208.498 temperature=126.565 | | Etotal =-19240.081 grad(E)=17.578 E(BOND)=1182.064 E(ANGL)=740.819 | | E(DIHE)=2867.151 E(IMPR)=168.913 E(VDW )=1509.006 E(ELEC)=-25783.444 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=69.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17037.975 E(kin)=2180.872 temperature=124.982 | | Etotal =-19218.847 grad(E)=17.717 E(BOND)=1196.761 E(ANGL)=730.541 | | E(DIHE)=2861.907 E(IMPR)=170.185 E(VDW )=1550.677 E(ELEC)=-25809.622 | | E(HARM)=0.000 E(CDIH)=9.517 E(NCS )=0.000 E(NOE )=71.187 | | 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)=11.608 E(kin)=15.371 temperature=0.881 | | Etotal =18.753 grad(E)=0.182 E(BOND)=21.908 E(ANGL)=14.196 | | E(DIHE)=3.537 E(IMPR)=5.075 E(VDW )=15.363 E(ELEC)=18.925 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=1.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16917.701 E(kin)=2207.576 temperature=126.512 | | Etotal =-19125.277 grad(E)=17.946 E(BOND)=1216.084 E(ANGL)=742.321 | | E(DIHE)=2864.243 E(IMPR)=173.129 E(VDW )=1502.031 E(ELEC)=-25702.752 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=69.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.273 E(kin)=38.662 temperature=2.216 | | Etotal =133.170 grad(E)=0.369 E(BOND)=28.131 E(ANGL)=28.496 | | E(DIHE)=4.875 E(IMPR)=5.935 E(VDW )=61.036 E(ELEC)=131.991 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=2.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17019.201 E(kin)=2185.353 temperature=125.239 | | Etotal =-19204.554 grad(E)=17.718 E(BOND)=1191.559 E(ANGL)=744.288 | | E(DIHE)=2864.749 E(IMPR)=158.437 E(VDW )=1400.500 E(ELEC)=-25639.187 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=67.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17025.034 E(kin)=2179.251 temperature=124.889 | | Etotal =-19204.285 grad(E)=17.722 E(BOND)=1196.240 E(ANGL)=743.570 | | E(DIHE)=2867.406 E(IMPR)=169.048 E(VDW )=1441.050 E(ELEC)=-25698.937 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=67.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.967 E(kin)=13.517 temperature=0.775 | | Etotal =14.194 grad(E)=0.109 E(BOND)=19.341 E(ANGL)=10.166 | | E(DIHE)=3.987 E(IMPR)=4.458 E(VDW )=22.066 E(ELEC)=26.161 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=2.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16944.534 E(kin)=2200.495 temperature=126.106 | | Etotal =-19145.029 grad(E)=17.890 E(BOND)=1211.123 E(ANGL)=742.633 | | E(DIHE)=2865.034 E(IMPR)=172.109 E(VDW )=1486.786 E(ELEC)=-25701.798 | | E(HARM)=0.000 E(CDIH)=10.085 E(NCS )=0.000 E(NOE )=68.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.364 E(kin)=36.293 temperature=2.080 | | Etotal =120.505 grad(E)=0.339 E(BOND)=27.584 E(ANGL)=25.202 | | E(DIHE)=4.865 E(IMPR)=5.875 E(VDW )=60.109 E(ELEC)=115.066 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=2.628 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.01715 0.00739 0.02122 ang. mom. [amu A/ps] : -45068.91940 -81713.18363 71942.46400 kin. ener. [Kcal/mol] : 0.27942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17425.408 E(kin)=1754.130 temperature=100.526 | | Etotal =-19179.538 grad(E)=17.839 E(BOND)=1191.559 E(ANGL)=769.304 | | E(DIHE)=2864.749 E(IMPR)=158.437 E(VDW )=1400.500 E(ELEC)=-25639.187 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=67.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17903.276 E(kin)=1749.132 temperature=100.240 | | Etotal =-19652.408 grad(E)=16.194 E(BOND)=1120.025 E(ANGL)=648.657 | | E(DIHE)=2868.348 E(IMPR)=148.652 E(VDW )=1524.121 E(ELEC)=-26039.725 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=66.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17730.932 E(kin)=1802.892 temperature=103.320 | | Etotal =-19533.824 grad(E)=16.387 E(BOND)=1119.486 E(ANGL)=658.385 | | E(DIHE)=2865.308 E(IMPR)=155.566 E(VDW )=1425.081 E(ELEC)=-25833.522 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=65.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.970 E(kin)=33.648 temperature=1.928 | | Etotal =116.686 grad(E)=0.394 E(BOND)=15.493 E(ANGL)=24.632 | | E(DIHE)=2.729 E(IMPR)=5.658 E(VDW )=43.495 E(ELEC)=121.100 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=3.714 | | 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 810085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17975.477 E(kin)=1746.632 temperature=100.096 | | Etotal =-19722.109 grad(E)=15.752 E(BOND)=1117.162 E(ANGL)=625.129 | | E(DIHE)=2865.069 E(IMPR)=160.908 E(VDW )=1668.209 E(ELEC)=-26239.938 | | E(HARM)=0.000 E(CDIH)=12.219 E(NCS )=0.000 E(NOE )=69.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17944.356 E(kin)=1753.186 temperature=100.472 | | Etotal =-19697.542 grad(E)=15.917 E(BOND)=1106.864 E(ANGL)=632.511 | | E(DIHE)=2866.536 E(IMPR)=150.559 E(VDW )=1618.562 E(ELEC)=-26148.596 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=66.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.069 E(kin)=10.926 temperature=0.626 | | Etotal =19.103 grad(E)=0.150 E(BOND)=9.631 E(ANGL)=9.896 | | E(DIHE)=1.512 E(IMPR)=4.085 E(VDW )=38.400 E(ELEC)=59.336 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=2.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17837.644 E(kin)=1778.039 temperature=101.896 | | Etotal =-19615.683 grad(E)=16.152 E(BOND)=1113.175 E(ANGL)=645.448 | | E(DIHE)=2865.922 E(IMPR)=153.062 E(VDW )=1521.822 E(ELEC)=-25991.059 | | E(HARM)=0.000 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=66.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.035 E(kin)=35.263 temperature=2.021 | | Etotal =117.009 grad(E)=0.380 E(BOND)=14.361 E(ANGL)=22.797 | | E(DIHE)=2.290 E(IMPR)=5.533 E(VDW )=105.081 E(ELEC)=184.149 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=3.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17987.586 E(kin)=1741.181 temperature=99.784 | | Etotal =-19728.767 grad(E)=15.882 E(BOND)=1111.292 E(ANGL)=617.087 | | E(DIHE)=2867.679 E(IMPR)=151.099 E(VDW )=1622.167 E(ELEC)=-26177.152 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=69.566 | | 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)=-17982.521 E(kin)=1746.541 temperature=100.091 | | Etotal =-19729.062 grad(E)=15.828 E(BOND)=1109.453 E(ANGL)=625.624 | | E(DIHE)=2866.081 E(IMPR)=151.468 E(VDW )=1635.649 E(ELEC)=-26195.595 | | E(HARM)=0.000 E(CDIH)=9.682 E(NCS )=0.000 E(NOE )=68.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.557 E(kin)=11.086 temperature=0.635 | | Etotal =11.823 grad(E)=0.110 E(BOND)=11.002 E(ANGL)=9.909 | | E(DIHE)=2.721 E(IMPR)=5.012 E(VDW )=19.043 E(ELEC)=22.092 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=1.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17885.936 E(kin)=1767.540 temperature=101.294 | | Etotal =-19653.476 grad(E)=16.044 E(BOND)=1111.935 E(ANGL)=638.840 | | E(DIHE)=2865.975 E(IMPR)=152.531 E(VDW )=1559.764 E(ELEC)=-26059.238 | | E(HARM)=0.000 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=66.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.882 E(kin)=33.022 temperature=1.892 | | Etotal =109.684 grad(E)=0.351 E(BOND)=13.450 E(ANGL)=21.599 | | E(DIHE)=2.443 E(IMPR)=5.418 E(VDW )=101.791 E(ELEC)=179.071 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17974.354 E(kin)=1754.784 temperature=100.563 | | Etotal =-19729.138 grad(E)=15.823 E(BOND)=1102.775 E(ANGL)=639.780 | | E(DIHE)=2864.184 E(IMPR)=147.991 E(VDW )=1643.829 E(ELEC)=-26208.346 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=67.983 | | 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)=-17978.644 E(kin)=1743.618 temperature=99.924 | | Etotal =-19722.263 grad(E)=15.849 E(BOND)=1109.957 E(ANGL)=637.984 | | E(DIHE)=2870.541 E(IMPR)=145.016 E(VDW )=1621.376 E(ELEC)=-26185.722 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=66.795 | | 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)=4.894 E(kin)=7.740 temperature=0.444 | | Etotal =8.508 grad(E)=0.109 E(BOND)=13.062 E(ANGL)=11.903 | | E(DIHE)=3.229 E(IMPR)=3.516 E(VDW )=8.296 E(ELEC)=21.721 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17909.113 E(kin)=1761.559 temperature=100.952 | | Etotal =-19670.673 grad(E)=15.995 E(BOND)=1111.440 E(ANGL)=638.626 | | E(DIHE)=2867.117 E(IMPR)=150.652 E(VDW )=1575.167 E(ELEC)=-26090.859 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=66.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.822 E(kin)=30.661 temperature=1.757 | | Etotal =99.641 grad(E)=0.320 E(BOND)=13.382 E(ANGL)=19.633 | | E(DIHE)=3.315 E(IMPR)=5.974 E(VDW )=92.196 E(ELEC)=164.826 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=2.743 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00094 -0.02165 -0.00402 ang. mom. [amu A/ps] : 38303.46415 40615.67016 50249.04484 kin. ener. [Kcal/mol] : 0.16984 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18401.038 E(kin)=1328.100 temperature=76.111 | | Etotal =-19729.138 grad(E)=15.823 E(BOND)=1102.775 E(ANGL)=639.780 | | E(DIHE)=2864.184 E(IMPR)=147.991 E(VDW )=1643.829 E(ELEC)=-26208.346 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=67.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18876.431 E(kin)=1337.023 temperature=76.622 | | Etotal =-20213.454 grad(E)=13.890 E(BOND)=995.213 E(ANGL)=543.039 | | E(DIHE)=2861.367 E(IMPR)=139.697 E(VDW )=1633.945 E(ELEC)=-26462.961 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=66.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18693.147 E(kin)=1366.660 temperature=78.321 | | Etotal =-20059.808 grad(E)=14.317 E(BOND)=1029.739 E(ANGL)=564.984 | | E(DIHE)=2864.008 E(IMPR)=136.320 E(VDW )=1620.723 E(ELEC)=-26353.451 | | E(HARM)=0.000 E(CDIH)=12.203 E(NCS )=0.000 E(NOE )=65.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.410 E(kin)=28.456 temperature=1.631 | | Etotal =119.591 grad(E)=0.431 E(BOND)=20.821 E(ANGL)=21.961 | | E(DIHE)=2.824 E(IMPR)=5.435 E(VDW )=12.175 E(ELEC)=70.401 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=2.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18958.229 E(kin)=1310.573 temperature=75.107 | | Etotal =-20268.802 grad(E)=13.414 E(BOND)=1018.732 E(ANGL)=526.119 | | E(DIHE)=2864.882 E(IMPR)=137.530 E(VDW )=1762.065 E(ELEC)=-26652.566 | | E(HARM)=0.000 E(CDIH)=8.278 E(NCS )=0.000 E(NOE )=66.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18932.834 E(kin)=1317.552 temperature=75.506 | | Etotal =-20250.387 grad(E)=13.716 E(BOND)=1008.031 E(ANGL)=534.316 | | E(DIHE)=2864.016 E(IMPR)=130.023 E(VDW )=1710.913 E(ELEC)=-26573.403 | | E(HARM)=0.000 E(CDIH)=11.105 E(NCS )=0.000 E(NOE )=64.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.823 E(kin)=12.968 temperature=0.743 | | Etotal =21.691 grad(E)=0.211 E(BOND)=13.168 E(ANGL)=10.386 | | E(DIHE)=2.561 E(IMPR)=4.458 E(VDW )=39.223 E(ELEC)=60.715 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=1.705 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18812.991 E(kin)=1342.106 temperature=76.914 | | Etotal =-20155.097 grad(E)=14.016 E(BOND)=1018.885 E(ANGL)=549.650 | | E(DIHE)=2864.012 E(IMPR)=133.172 E(VDW )=1665.818 E(ELEC)=-26463.427 | | E(HARM)=0.000 E(CDIH)=11.654 E(NCS )=0.000 E(NOE )=65.140 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.986 E(kin)=33.043 temperature=1.894 | | Etotal =128.322 grad(E)=0.453 E(BOND)=20.525 E(ANGL)=23.027 | | E(DIHE)=2.696 E(IMPR)=5.884 E(VDW )=53.637 E(ELEC)=128.125 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=2.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18935.412 E(kin)=1317.894 temperature=75.526 | | Etotal =-20253.306 grad(E)=13.642 E(BOND)=1000.203 E(ANGL)=547.924 | | E(DIHE)=2858.531 E(IMPR)=130.571 E(VDW )=1669.048 E(ELEC)=-26537.530 | | E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=65.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18941.314 E(kin)=1306.416 temperature=74.868 | | Etotal =-20247.730 grad(E)=13.706 E(BOND)=1005.619 E(ANGL)=537.034 | | E(DIHE)=2859.442 E(IMPR)=136.004 E(VDW )=1717.058 E(ELEC)=-26578.785 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=65.909 | | 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)=6.463 E(kin)=7.710 temperature=0.442 | | Etotal =8.818 grad(E)=0.135 E(BOND)=11.124 E(ANGL)=9.364 | | E(DIHE)=2.747 E(IMPR)=2.932 E(VDW )=29.026 E(ELEC)=29.485 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=1.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18855.765 E(kin)=1330.210 temperature=76.232 | | Etotal =-20185.975 grad(E)=13.913 E(BOND)=1014.463 E(ANGL)=545.444 | | E(DIHE)=2862.489 E(IMPR)=134.116 E(VDW )=1682.898 E(ELEC)=-26501.880 | | E(HARM)=0.000 E(CDIH)=11.099 E(NCS )=0.000 E(NOE )=65.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.785 E(kin)=32.106 temperature=1.840 | | Etotal =113.624 grad(E)=0.405 E(BOND)=19.005 E(ANGL)=20.447 | | E(DIHE)=3.464 E(IMPR)=5.266 E(VDW )=52.747 E(ELEC)=119.126 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=2.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18903.700 E(kin)=1290.142 temperature=73.936 | | Etotal =-20193.842 grad(E)=14.105 E(BOND)=993.400 E(ANGL)=559.015 | | E(DIHE)=2861.062 E(IMPR)=131.221 E(VDW )=1635.990 E(ELEC)=-26451.396 | | E(HARM)=0.000 E(CDIH)=11.292 E(NCS )=0.000 E(NOE )=65.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18921.853 E(kin)=1304.660 temperature=74.768 | | Etotal =-20226.514 grad(E)=13.744 E(BOND)=1001.996 E(ANGL)=541.555 | | E(DIHE)=2857.449 E(IMPR)=133.196 E(VDW )=1651.505 E(ELEC)=-26489.797 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=66.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.021 E(kin)=9.498 temperature=0.544 | | Etotal =12.409 grad(E)=0.173 E(BOND)=12.241 E(ANGL)=9.428 | | E(DIHE)=2.948 E(IMPR)=4.053 E(VDW )=14.357 E(ELEC)=21.069 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18872.287 E(kin)=1323.822 temperature=75.866 | | Etotal =-20196.109 grad(E)=13.871 E(BOND)=1011.346 E(ANGL)=544.472 | | E(DIHE)=2861.229 E(IMPR)=133.886 E(VDW )=1675.050 E(ELEC)=-26498.859 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=65.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.129 E(kin)=30.299 temperature=1.736 | | Etotal =100.147 grad(E)=0.369 E(BOND)=18.371 E(ANGL)=18.402 | | E(DIHE)=3.992 E(IMPR)=5.006 E(VDW )=48.197 E(ELEC)=103.834 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=2.663 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00999 0.00575 0.00527 ang. mom. [amu A/ps] : -7924.96413 77540.51742 26344.41584 kin. ener. [Kcal/mol] : 0.05624 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19314.895 E(kin)=878.948 temperature=50.371 | | Etotal =-20193.842 grad(E)=14.105 E(BOND)=993.400 E(ANGL)=559.015 | | E(DIHE)=2861.062 E(IMPR)=131.221 E(VDW )=1635.990 E(ELEC)=-26451.396 | | E(HARM)=0.000 E(CDIH)=11.292 E(NCS )=0.000 E(NOE )=65.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19809.964 E(kin)=895.613 temperature=51.326 | | Etotal =-20705.577 grad(E)=11.346 E(BOND)=888.097 E(ANGL)=452.899 | | E(DIHE)=2850.040 E(IMPR)=108.387 E(VDW )=1680.560 E(ELEC)=-26757.366 | | E(HARM)=0.000 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=63.120 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19634.568 E(kin)=932.589 temperature=53.445 | | Etotal =-20567.157 grad(E)=11.889 E(BOND)=915.395 E(ANGL)=469.912 | | E(DIHE)=2851.282 E(IMPR)=115.289 E(VDW )=1644.824 E(ELEC)=-26638.662 | | E(HARM)=0.000 E(CDIH)=10.349 E(NCS )=0.000 E(NOE )=64.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.701 E(kin)=35.428 temperature=2.030 | | Etotal =122.041 grad(E)=0.550 E(BOND)=21.658 E(ANGL)=22.068 | | E(DIHE)=2.975 E(IMPR)=5.424 E(VDW )=19.826 E(ELEC)=97.651 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=1.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 817635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19875.318 E(kin)=878.052 temperature=50.320 | | Etotal =-20753.370 grad(E)=11.129 E(BOND)=912.237 E(ANGL)=432.817 | | E(DIHE)=2859.021 E(IMPR)=106.427 E(VDW )=1843.318 E(ELEC)=-26981.756 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=66.794 | | 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)=-19853.087 E(kin)=879.904 temperature=50.426 | | Etotal =-20732.991 grad(E)=11.233 E(BOND)=899.584 E(ANGL)=443.937 | | E(DIHE)=2854.434 E(IMPR)=111.252 E(VDW )=1780.525 E(ELEC)=-26895.570 | | E(HARM)=0.000 E(CDIH)=8.884 E(NCS )=0.000 E(NOE )=63.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.215 E(kin)=10.265 temperature=0.588 | | Etotal =16.214 grad(E)=0.149 E(BOND)=11.194 E(ANGL)=8.564 | | E(DIHE)=3.656 E(IMPR)=3.597 E(VDW )=50.943 E(ELEC)=64.604 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=1.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19743.827 E(kin)=906.247 temperature=51.935 | | Etotal =-20650.074 grad(E)=11.561 E(BOND)=907.490 E(ANGL)=456.925 | | E(DIHE)=2852.858 E(IMPR)=113.270 E(VDW )=1712.675 E(ELEC)=-26767.116 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=64.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.105 E(kin)=37.070 temperature=2.124 | | Etotal =120.223 grad(E)=0.519 E(BOND)=18.966 E(ANGL)=21.186 | | E(DIHE)=3.687 E(IMPR)=5.025 E(VDW )=78.088 E(ELEC)=152.824 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=1.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19874.011 E(kin)=879.610 temperature=50.409 | | Etotal =-20753.621 grad(E)=11.123 E(BOND)=894.735 E(ANGL)=447.317 | | E(DIHE)=2857.925 E(IMPR)=105.839 E(VDW )=1763.522 E(ELEC)=-26895.584 | | E(HARM)=0.000 E(CDIH)=8.333 E(NCS )=0.000 E(NOE )=64.291 | | 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)=-19879.605 E(kin)=872.422 temperature=49.997 | | Etotal =-20752.027 grad(E)=11.146 E(BOND)=900.153 E(ANGL)=441.394 | | E(DIHE)=2858.468 E(IMPR)=105.778 E(VDW )=1810.221 E(ELEC)=-26941.749 | | E(HARM)=0.000 E(CDIH)=9.037 E(NCS )=0.000 E(NOE )=64.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.193 E(kin)=9.128 temperature=0.523 | | Etotal =9.031 grad(E)=0.104 E(BOND)=12.272 E(ANGL)=7.684 | | E(DIHE)=2.168 E(IMPR)=2.568 E(VDW )=29.252 E(ELEC)=36.776 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19789.087 E(kin)=894.972 temperature=51.289 | | Etotal =-20684.058 grad(E)=11.423 E(BOND)=905.044 E(ANGL)=451.748 | | E(DIHE)=2854.728 E(IMPR)=110.773 E(VDW )=1745.190 E(ELEC)=-26825.327 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=64.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.455 E(kin)=34.614 temperature=1.984 | | Etotal =109.420 grad(E)=0.471 E(BOND)=17.377 E(ANGL)=19.301 | | E(DIHE)=4.198 E(IMPR)=5.613 E(VDW )=80.405 E(ELEC)=150.990 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=1.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 819212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19823.683 E(kin)=862.824 temperature=49.447 | | Etotal =-20686.507 grad(E)=11.506 E(BOND)=895.277 E(ANGL)=470.628 | | E(DIHE)=2852.286 E(IMPR)=113.499 E(VDW )=1716.232 E(ELEC)=-26809.514 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=64.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19851.672 E(kin)=866.186 temperature=49.640 | | Etotal =-20717.858 grad(E)=11.230 E(BOND)=898.923 E(ANGL)=445.554 | | E(DIHE)=2858.096 E(IMPR)=106.844 E(VDW )=1740.814 E(ELEC)=-26839.526 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=61.252 | | 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)=17.319 E(kin)=6.884 temperature=0.395 | | Etotal =18.844 grad(E)=0.099 E(BOND)=12.367 E(ANGL)=8.200 | | E(DIHE)=3.426 E(IMPR)=2.404 E(VDW )=9.907 E(ELEC)=22.021 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=2.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19804.733 E(kin)=887.775 temperature=50.877 | | Etotal =-20692.508 grad(E)=11.375 E(BOND)=903.514 E(ANGL)=450.199 | | E(DIHE)=2855.570 E(IMPR)=109.790 E(VDW )=1744.096 E(ELEC)=-26828.877 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=63.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.920 E(kin)=32.647 temperature=1.871 | | Etotal =96.346 grad(E)=0.419 E(BOND)=16.484 E(ANGL)=17.418 | | E(DIHE)=4.275 E(IMPR)=5.289 E(VDW )=69.834 E(ELEC)=131.368 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=2.362 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> angle (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 5854 SELRPN: 979 atoms have been selected out of 5854 SELRPN: 979 atoms have been selected out of 5854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 SELRPN: 5854 atoms have been selected out of 5854 PARRDR> !VAL: stereo CB PARRDR> improper (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 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 SELRPN: 10 atoms have been selected out of 5854 PARRDR> !THR: stereo CB PARRDR> improper (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 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 SELRPN: 7 atoms have been selected out of 5854 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 SELRPN: 12 atoms have been selected out of 5854 PARRDR> !ILE: chirality CB PARRDR> improper (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 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 SELRPN: 5 atoms have been selected out of 5854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 119 atoms have been selected out of 5854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 SELRPN: 124 atoms have been selected out of 5854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5854 atoms have been selected out of 5854 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : -0.00253 0.01005 0.00745 ang. mom. [amu A/ps] : 40609.61818 33115.95940 46843.02379 kin. ener. [Kcal/mol] : 0.05693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20249.218 E(kin)=437.289 temperature=25.060 | | Etotal =-20686.507 grad(E)=11.506 E(BOND)=895.277 E(ANGL)=470.628 | | E(DIHE)=2852.286 E(IMPR)=113.499 E(VDW )=1716.232 E(ELEC)=-26809.514 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=64.457 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20737.488 E(kin)=453.050 temperature=25.963 | | Etotal =-21190.537 grad(E)=7.879 E(BOND)=797.893 E(ANGL)=348.603 | | E(DIHE)=2849.783 E(IMPR)=83.139 E(VDW )=1776.566 E(ELEC)=-27121.044 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=66.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20563.200 E(kin)=495.697 temperature=28.407 | | Etotal =-21058.897 grad(E)=8.575 E(BOND)=809.996 E(ANGL)=366.355 | | E(DIHE)=2851.487 E(IMPR)=91.316 E(VDW )=1715.148 E(ELEC)=-26965.714 | | E(HARM)=0.000 E(CDIH)=9.669 E(NCS )=0.000 E(NOE )=62.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.391 E(kin)=34.693 temperature=1.988 | | Etotal =120.453 grad(E)=0.763 E(BOND)=18.154 E(ANGL)=24.095 | | E(DIHE)=1.828 E(IMPR)=5.620 E(VDW )=22.892 E(ELEC)=91.332 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=1.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20791.024 E(kin)=438.591 temperature=25.135 | | Etotal =-21229.615 grad(E)=7.474 E(BOND)=799.899 E(ANGL)=329.297 | | E(DIHE)=2852.879 E(IMPR)=86.080 E(VDW )=1905.758 E(ELEC)=-27275.249 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=63.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20770.041 E(kin)=442.292 temperature=25.347 | | Etotal =-21212.333 grad(E)=7.736 E(BOND)=794.800 E(ANGL)=342.537 | | E(DIHE)=2851.409 E(IMPR)=86.161 E(VDW )=1850.276 E(ELEC)=-27207.464 | | E(HARM)=0.000 E(CDIH)=8.361 E(NCS )=0.000 E(NOE )=61.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.370 E(kin)=8.489 temperature=0.486 | | Etotal =13.974 grad(E)=0.271 E(BOND)=7.845 E(ANGL)=8.348 | | E(DIHE)=1.007 E(IMPR)=1.175 E(VDW )=36.716 E(ELEC)=51.040 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=2.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20666.621 E(kin)=468.994 temperature=26.877 | | Etotal =-21135.615 grad(E)=8.155 E(BOND)=802.398 E(ANGL)=354.446 | | E(DIHE)=2851.448 E(IMPR)=88.738 E(VDW )=1782.712 E(ELEC)=-27086.589 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=62.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.632 E(kin)=36.754 temperature=2.106 | | Etotal =115.056 grad(E)=0.710 E(BOND)=15.915 E(ANGL)=21.609 | | E(DIHE)=1.476 E(IMPR)=4.809 E(VDW )=74.168 E(ELEC)=141.718 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=1.994 | | 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 821332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20780.983 E(kin)=440.114 temperature=25.222 | | Etotal =-21221.096 grad(E)=7.531 E(BOND)=779.143 E(ANGL)=343.647 | | E(DIHE)=2846.225 E(IMPR)=87.770 E(VDW )=1830.502 E(ELEC)=-27180.615 | | E(HARM)=0.000 E(CDIH)=9.002 E(NCS )=0.000 E(NOE )=63.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20786.490 E(kin)=435.079 temperature=24.934 | | Etotal =-21221.569 grad(E)=7.674 E(BOND)=794.515 E(ANGL)=342.716 | | E(DIHE)=2849.179 E(IMPR)=87.544 E(VDW )=1879.365 E(ELEC)=-27246.768 | | E(HARM)=0.000 E(CDIH)=8.848 E(NCS )=0.000 E(NOE )=63.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.653 E(kin)=6.633 temperature=0.380 | | Etotal =7.768 grad(E)=0.203 E(BOND)=6.588 E(ANGL)=5.947 | | E(DIHE)=1.981 E(IMPR)=2.725 E(VDW )=23.268 E(ELEC)=25.342 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=1.813 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20706.577 E(kin)=457.689 temperature=26.229 | | Etotal =-21164.266 grad(E)=7.995 E(BOND)=799.771 E(ANGL)=350.536 | | E(DIHE)=2850.692 E(IMPR)=88.340 E(VDW )=1814.930 E(ELEC)=-27139.982 | | E(HARM)=0.000 E(CDIH)=8.959 E(NCS )=0.000 E(NOE )=62.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.145 E(kin)=34.218 temperature=1.961 | | Etotal =102.407 grad(E)=0.633 E(BOND)=14.040 E(ANGL)=18.806 | | E(DIHE)=1.976 E(IMPR)=4.267 E(VDW )=76.966 E(ELEC)=138.943 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=1.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20737.098 E(kin)=419.733 temperature=24.054 | | Etotal =-21156.831 grad(E)=8.255 E(BOND)=797.123 E(ANGL)=361.589 | | E(DIHE)=2843.440 E(IMPR)=93.035 E(VDW )=1791.474 E(ELEC)=-27117.083 | | E(HARM)=0.000 E(CDIH)=10.120 E(NCS )=0.000 E(NOE )=63.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20762.566 E(kin)=430.725 temperature=24.684 | | Etotal =-21193.291 grad(E)=7.785 E(BOND)=792.569 E(ANGL)=349.309 | | E(DIHE)=2843.891 E(IMPR)=90.382 E(VDW )=1802.576 E(ELEC)=-27143.953 | | E(HARM)=0.000 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=62.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.997 E(kin)=4.817 temperature=0.276 | | Etotal =15.316 grad(E)=0.147 E(BOND)=5.414 E(ANGL)=5.344 | | E(DIHE)=1.283 E(IMPR)=1.961 E(VDW )=14.246 E(ELEC)=26.871 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=0.862 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20720.574 E(kin)=450.948 temperature=25.843 | | Etotal =-21171.522 grad(E)=7.942 E(BOND)=797.970 E(ANGL)=350.229 | | E(DIHE)=2848.991 E(IMPR)=88.851 E(VDW )=1811.841 E(ELEC)=-27140.975 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=62.463 | | 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)=118.007 E(kin)=31.942 temperature=1.831 | | Etotal =89.899 grad(E)=0.561 E(BOND)=12.841 E(ANGL)=16.513 | | E(DIHE)=3.466 E(IMPR)=3.924 E(VDW )=67.247 E(ELEC)=121.088 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=1.763 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.27672 1.60512 36.48403 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21156.831 grad(E)=8.255 E(BOND)=797.123 E(ANGL)=361.589 | | E(DIHE)=2843.440 E(IMPR)=93.035 E(VDW )=1791.474 E(ELEC)=-27117.083 | | E(HARM)=0.000 E(CDIH)=10.120 E(NCS )=0.000 E(NOE )=63.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21164.963 grad(E)=8.010 E(BOND)=793.426 E(ANGL)=358.198 | | E(DIHE)=2843.417 E(IMPR)=92.230 E(VDW )=1791.280 E(ELEC)=-27117.059 | | E(HARM)=0.000 E(CDIH)=10.079 E(NCS )=0.000 E(NOE )=63.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21227.100 grad(E)=5.962 E(BOND)=764.263 E(ANGL)=332.714 | | E(DIHE)=2843.268 E(IMPR)=86.711 E(VDW )=1789.615 E(ELEC)=-27116.847 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=63.421 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21295.553 grad(E)=4.650 E(BOND)=722.857 E(ANGL)=308.974 | | E(DIHE)=2843.361 E(IMPR)=87.024 E(VDW )=1785.922 E(ELEC)=-27116.280 | | E(HARM)=0.000 E(CDIH)=9.256 E(NCS )=0.000 E(NOE )=63.333 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21317.975 grad(E)=6.906 E(BOND)=702.742 E(ANGL)=301.602 | | E(DIHE)=2842.705 E(IMPR)=99.134 E(VDW )=1782.878 E(ELEC)=-27118.889 | | E(HARM)=0.000 E(CDIH)=8.944 E(NCS )=0.000 E(NOE )=62.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21325.082 grad(E)=4.376 E(BOND)=706.938 E(ANGL)=303.261 | | E(DIHE)=2842.881 E(IMPR)=83.969 E(VDW )=1783.825 E(ELEC)=-27118.032 | | E(HARM)=0.000 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=63.044 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21358.951 grad(E)=2.476 E(BOND)=696.433 E(ANGL)=293.538 | | E(DIHE)=2842.195 E(IMPR)=77.780 E(VDW )=1781.500 E(ELEC)=-27121.885 | | E(HARM)=0.000 E(CDIH)=8.917 E(NCS )=0.000 E(NOE )=62.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21362.183 grad(E)=2.995 E(BOND)=696.607 E(ANGL)=291.369 | | E(DIHE)=2841.962 E(IMPR)=79.461 E(VDW )=1780.630 E(ELEC)=-27123.498 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=62.383 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21375.713 grad(E)=3.363 E(BOND)=695.482 E(ANGL)=287.228 | | E(DIHE)=2842.035 E(IMPR)=78.168 E(VDW )=1778.721 E(ELEC)=-27128.274 | | E(HARM)=0.000 E(CDIH)=8.970 E(NCS )=0.000 E(NOE )=61.958 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21376.410 grad(E)=2.700 E(BOND)=695.201 E(ANGL)=287.626 | | E(DIHE)=2841.988 E(IMPR)=76.148 E(VDW )=1779.048 E(ELEC)=-27127.408 | | E(HARM)=0.000 E(CDIH)=8.955 E(NCS )=0.000 E(NOE )=62.033 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21389.668 grad(E)=2.526 E(BOND)=692.653 E(ANGL)=283.944 | | E(DIHE)=2842.193 E(IMPR)=75.336 E(VDW )=1777.335 E(ELEC)=-27131.886 | | E(HARM)=0.000 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=61.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21389.957 grad(E)=2.922 E(BOND)=692.586 E(ANGL)=283.532 | | E(DIHE)=2842.237 E(IMPR)=76.551 E(VDW )=1777.060 E(ELEC)=-27132.651 | | E(HARM)=0.000 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=61.667 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.217 grad(E)=1.939 E(BOND)=691.178 E(ANGL)=279.110 | | E(DIHE)=2841.829 E(IMPR)=73.507 E(VDW )=1774.790 E(ELEC)=-27139.069 | | E(HARM)=0.000 E(CDIH)=9.118 E(NCS )=0.000 E(NOE )=61.322 | | 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= 0.0001 ----------------------- | Etotal =-21410.732 grad(E)=2.532 E(BOND)=692.598 E(ANGL)=278.089 | | E(DIHE)=2841.699 E(IMPR)=75.311 E(VDW )=1773.732 E(ELEC)=-27142.480 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=61.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21423.012 grad(E)=3.220 E(BOND)=693.045 E(ANGL)=274.959 | | E(DIHE)=2841.385 E(IMPR)=78.585 E(VDW )=1771.007 E(ELEC)=-27151.925 | | E(HARM)=0.000 E(CDIH)=9.119 E(NCS )=0.000 E(NOE )=60.814 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21423.591 grad(E)=2.621 E(BOND)=692.434 E(ANGL)=275.169 | | E(DIHE)=2841.428 E(IMPR)=76.239 E(VDW )=1771.435 E(ELEC)=-27150.279 | | E(HARM)=0.000 E(CDIH)=9.113 E(NCS )=0.000 E(NOE )=60.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21439.191 grad(E)=2.104 E(BOND)=693.160 E(ANGL)=272.829 | | E(DIHE)=2841.795 E(IMPR)=73.861 E(VDW )=1769.088 E(ELEC)=-27159.657 | | E(HARM)=0.000 E(CDIH)=9.118 E(NCS )=0.000 E(NOE )=60.616 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21439.929 grad(E)=2.576 E(BOND)=694.332 E(ANGL)=272.762 | | E(DIHE)=2841.918 E(IMPR)=74.985 E(VDW )=1768.551 E(ELEC)=-27162.172 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=60.556 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21457.971 grad(E)=2.553 E(BOND)=693.773 E(ANGL)=270.517 | | E(DIHE)=2842.165 E(IMPR)=74.393 E(VDW )=1766.625 E(ELEC)=-27174.840 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=60.375 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21458.348 grad(E)=2.947 E(BOND)=694.319 E(ANGL)=270.672 | | E(DIHE)=2842.221 E(IMPR)=75.615 E(VDW )=1766.401 E(ELEC)=-27176.941 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=60.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21463.412 grad(E)=4.669 E(BOND)=696.508 E(ANGL)=271.517 | | E(DIHE)=2842.090 E(IMPR)=83.392 E(VDW )=1765.373 E(ELEC)=-27191.596 | | E(HARM)=0.000 E(CDIH)=8.995 E(NCS )=0.000 E(NOE )=60.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21469.022 grad(E)=2.409 E(BOND)=694.321 E(ANGL)=270.415 | | E(DIHE)=2842.121 E(IMPR)=74.645 E(VDW )=1765.624 E(ELEC)=-27185.459 | | E(HARM)=0.000 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=60.318 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21479.611 grad(E)=1.476 E(BOND)=693.078 E(ANGL)=268.931 | | E(DIHE)=2841.854 E(IMPR)=72.743 E(VDW )=1765.090 E(ELEC)=-27190.723 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=60.375 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21482.871 grad(E)=1.749 E(BOND)=694.338 E(ANGL)=268.595 | | E(DIHE)=2841.642 E(IMPR)=73.816 E(VDW )=1764.823 E(ELEC)=-27195.653 | | E(HARM)=0.000 E(CDIH)=9.132 E(NCS )=0.000 E(NOE )=60.437 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21490.309 grad(E)=1.849 E(BOND)=693.629 E(ANGL)=266.952 | | E(DIHE)=2841.479 E(IMPR)=73.249 E(VDW )=1764.312 E(ELEC)=-27200.013 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=60.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21490.311 grad(E)=1.882 E(BOND)=693.650 E(ANGL)=266.944 | | E(DIHE)=2841.477 E(IMPR)=73.312 E(VDW )=1764.305 E(ELEC)=-27200.093 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=60.638 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21496.020 grad(E)=2.426 E(BOND)=693.057 E(ANGL)=265.841 | | E(DIHE)=2841.181 E(IMPR)=74.347 E(VDW )=1763.998 E(ELEC)=-27204.961 | | E(HARM)=0.000 E(CDIH)=9.607 E(NCS )=0.000 E(NOE )=60.910 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21496.347 grad(E)=1.937 E(BOND)=692.935 E(ANGL)=265.894 | | E(DIHE)=2841.232 E(IMPR)=73.176 E(VDW )=1764.029 E(ELEC)=-27204.045 | | E(HARM)=0.000 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=60.857 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.049 grad(E)=1.326 E(BOND)=691.291 E(ANGL)=265.137 | | E(DIHE)=2841.059 E(IMPR)=71.806 E(VDW )=1763.921 E(ELEC)=-27208.797 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=61.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21507.153 grad(E)=1.813 E(BOND)=691.350 E(ANGL)=265.512 | | E(DIHE)=2840.968 E(IMPR)=72.873 E(VDW )=1764.017 E(ELEC)=-27212.533 | | E(HARM)=0.000 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=61.310 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21516.603 grad(E)=1.834 E(BOND)=689.719 E(ANGL)=264.889 | | E(DIHE)=2841.033 E(IMPR)=72.861 E(VDW )=1764.579 E(ELEC)=-27220.475 | | E(HARM)=0.000 E(CDIH)=9.095 E(NCS )=0.000 E(NOE )=61.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21516.603 grad(E)=1.829 E(BOND)=689.715 E(ANGL)=264.887 | | E(DIHE)=2841.032 E(IMPR)=72.850 E(VDW )=1764.576 E(ELEC)=-27220.454 | | E(HARM)=0.000 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=61.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21515.595 grad(E)=3.906 E(BOND)=690.654 E(ANGL)=264.376 | | E(DIHE)=2840.681 E(IMPR)=79.553 E(VDW )=1765.893 E(ELEC)=-27227.930 | | E(HARM)=0.000 E(CDIH)=9.136 E(NCS )=0.000 E(NOE )=62.041 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-21521.088 grad(E)=1.591 E(BOND)=689.218 E(ANGL)=264.183 | | E(DIHE)=2840.852 E(IMPR)=72.605 E(VDW )=1765.113 E(ELEC)=-27224.012 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=61.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21525.756 grad(E)=1.127 E(BOND)=688.641 E(ANGL)=263.161 | | E(DIHE)=2840.732 E(IMPR)=71.811 E(VDW )=1765.407 E(ELEC)=-27226.579 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=61.936 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21526.481 grad(E)=1.526 E(BOND)=688.807 E(ANGL)=262.902 | | E(DIHE)=2840.680 E(IMPR)=72.407 E(VDW )=1765.622 E(ELEC)=-27228.058 | | E(HARM)=0.000 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=61.990 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21531.475 grad(E)=1.774 E(BOND)=688.504 E(ANGL)=262.082 | | E(DIHE)=2841.014 E(IMPR)=72.700 E(VDW )=1766.008 E(ELEC)=-27232.942 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=62.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21531.475 grad(E)=1.792 E(BOND)=688.509 E(ANGL)=262.080 | | E(DIHE)=2841.017 E(IMPR)=72.737 E(VDW )=1766.013 E(ELEC)=-27232.991 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=62.074 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.025 grad(E)=1.173 E(BOND)=688.996 E(ANGL)=262.001 | | E(DIHE)=2841.410 E(IMPR)=71.221 E(VDW )=1766.582 E(ELEC)=-27239.322 | | E(HARM)=0.000 E(CDIH)=8.959 E(NCS )=0.000 E(NOE )=62.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21538.731 grad(E)=1.495 E(BOND)=689.811 E(ANGL)=262.428 | | E(DIHE)=2841.614 E(IMPR)=71.594 E(VDW )=1766.922 E(ELEC)=-27242.172 | | E(HARM)=0.000 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=62.158 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-21543.730 grad(E)=1.693 E(BOND)=691.135 E(ANGL)=262.987 | | E(DIHE)=2841.521 E(IMPR)=71.492 E(VDW )=1767.833 E(ELEC)=-27249.855 | | E(HARM)=0.000 E(CDIH)=8.965 E(NCS )=0.000 E(NOE )=62.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21543.731 grad(E)=1.669 E(BOND)=691.102 E(ANGL)=262.971 | | E(DIHE)=2841.522 E(IMPR)=71.449 E(VDW )=1767.818 E(ELEC)=-27249.748 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=62.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21548.775 grad(E)=1.425 E(BOND)=692.731 E(ANGL)=263.411 | | E(DIHE)=2841.331 E(IMPR)=70.456 E(VDW )=1769.045 E(ELEC)=-27257.032 | | E(HARM)=0.000 E(CDIH)=9.073 E(NCS )=0.000 E(NOE )=62.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21548.775 grad(E)=1.437 E(BOND)=692.756 E(ANGL)=263.421 | | E(DIHE)=2841.329 E(IMPR)=70.472 E(VDW )=1769.057 E(ELEC)=-27257.096 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=62.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21553.604 grad(E)=1.086 E(BOND)=692.365 E(ANGL)=262.726 | | E(DIHE)=2841.175 E(IMPR)=69.913 E(VDW )=1770.199 E(ELEC)=-27261.187 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=62.230 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21554.036 grad(E)=1.409 E(BOND)=692.601 E(ANGL)=262.682 | | E(DIHE)=2841.146 E(IMPR)=70.465 E(VDW )=1770.705 E(ELEC)=-27262.817 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=62.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21557.211 grad(E)=2.153 E(BOND)=692.135 E(ANGL)=262.295 | | E(DIHE)=2840.956 E(IMPR)=71.695 E(VDW )=1772.595 E(ELEC)=-27267.959 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=62.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21557.717 grad(E)=1.525 E(BOND)=691.970 E(ANGL)=262.232 | | E(DIHE)=2841.001 E(IMPR)=70.510 E(VDW )=1772.052 E(ELEC)=-27266.576 | | E(HARM)=0.000 E(CDIH)=8.822 E(NCS )=0.000 E(NOE )=62.271 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21561.008 grad(E)=1.274 E(BOND)=691.903 E(ANGL)=262.339 | | E(DIHE)=2840.858 E(IMPR)=70.266 E(VDW )=1773.555 E(ELEC)=-27271.024 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=62.283 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21561.045 grad(E)=1.143 E(BOND)=691.841 E(ANGL)=262.289 | | E(DIHE)=2840.867 E(IMPR)=70.060 E(VDW )=1773.403 E(ELEC)=-27270.600 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=62.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21564.069 grad(E)=0.833 E(BOND)=691.528 E(ANGL)=262.223 | | E(DIHE)=2840.751 E(IMPR)=69.679 E(VDW )=1774.234 E(ELEC)=-27273.638 | | E(HARM)=0.000 E(CDIH)=8.921 E(NCS )=0.000 E(NOE )=62.233 | | 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= 52 ------ stepsize= 0.0003 ----------------------- | Etotal =-21565.932 grad(E)=1.156 E(BOND)=692.162 E(ANGL)=262.830 | | E(DIHE)=2840.598 E(IMPR)=70.032 E(VDW )=1775.679 E(ELEC)=-27278.520 | | E(HARM)=0.000 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=62.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-21570.170 grad(E)=1.627 E(BOND)=690.508 E(ANGL)=262.735 | | E(DIHE)=2840.596 E(IMPR)=70.840 E(VDW )=1778.551 E(ELEC)=-27284.434 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=61.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21570.246 grad(E)=1.430 E(BOND)=690.545 E(ANGL)=262.644 | | E(DIHE)=2840.591 E(IMPR)=70.464 E(VDW )=1778.196 E(ELEC)=-27283.743 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=61.976 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21572.453 grad(E)=1.844 E(BOND)=689.838 E(ANGL)=262.687 | | E(DIHE)=2840.784 E(IMPR)=70.833 E(VDW )=1780.875 E(ELEC)=-27288.303 | | E(HARM)=0.000 E(CDIH)=9.009 E(NCS )=0.000 E(NOE )=61.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21573.144 grad(E)=1.146 E(BOND)=689.808 E(ANGL)=262.502 | | E(DIHE)=2840.714 E(IMPR)=69.779 E(VDW )=1779.964 E(ELEC)=-27286.812 | | E(HARM)=0.000 E(CDIH)=9.028 E(NCS )=0.000 E(NOE )=61.871 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21575.712 grad(E)=0.763 E(BOND)=689.496 E(ANGL)=261.953 | | E(DIHE)=2840.666 E(IMPR)=69.264 E(VDW )=1781.105 E(ELEC)=-27289.051 | | E(HARM)=0.000 E(CDIH)=9.027 E(NCS )=0.000 E(NOE )=61.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21576.159 grad(E)=1.009 E(BOND)=689.606 E(ANGL)=261.802 | | E(DIHE)=2840.650 E(IMPR)=69.546 E(VDW )=1781.849 E(ELEC)=-27290.450 | | E(HARM)=0.000 E(CDIH)=9.037 E(NCS )=0.000 E(NOE )=61.803 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21578.604 grad(E)=0.997 E(BOND)=690.367 E(ANGL)=261.463 | | E(DIHE)=2840.400 E(IMPR)=69.535 E(VDW )=1783.343 E(ELEC)=-27294.547 | | E(HARM)=0.000 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=61.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21578.610 grad(E)=1.046 E(BOND)=690.434 E(ANGL)=261.466 | | E(DIHE)=2840.388 E(IMPR)=69.599 E(VDW )=1783.421 E(ELEC)=-27294.755 | | E(HARM)=0.000 E(CDIH)=9.113 E(NCS )=0.000 E(NOE )=61.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21580.614 grad(E)=1.300 E(BOND)=691.516 E(ANGL)=261.664 | | E(DIHE)=2840.217 E(IMPR)=70.014 E(VDW )=1784.929 E(ELEC)=-27299.655 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=61.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21580.683 grad(E)=1.088 E(BOND)=691.284 E(ANGL)=261.588 | | E(DIHE)=2840.241 E(IMPR)=69.696 E(VDW )=1784.689 E(ELEC)=-27298.900 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=61.613 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.213 grad(E)=0.941 E(BOND)=691.867 E(ANGL)=261.705 | | E(DIHE)=2840.054 E(IMPR)=69.496 E(VDW )=1785.965 E(ELEC)=-27302.845 | | E(HARM)=0.000 E(CDIH)=9.059 E(NCS )=0.000 E(NOE )=61.486 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21583.343 grad(E)=1.167 E(BOND)=692.180 E(ANGL)=261.837 | | E(DIHE)=2840.007 E(IMPR)=69.752 E(VDW )=1786.343 E(ELEC)=-27303.964 | | E(HARM)=0.000 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=61.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.146 grad(E)=1.401 E(BOND)=692.999 E(ANGL)=261.495 | | E(DIHE)=2839.862 E(IMPR)=70.302 E(VDW )=1788.002 E(ELEC)=-27308.183 | | E(HARM)=0.000 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=61.371 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21585.355 grad(E)=1.022 E(BOND)=692.693 E(ANGL)=261.511 | | E(DIHE)=2839.894 E(IMPR)=69.715 E(VDW )=1787.584 E(ELEC)=-27307.156 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=61.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21587.545 grad(E)=0.663 E(BOND)=692.652 E(ANGL)=260.697 | | E(DIHE)=2839.900 E(IMPR)=69.447 E(VDW )=1788.461 E(ELEC)=-27309.137 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=61.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21587.988 grad(E)=0.871 E(BOND)=692.976 E(ANGL)=260.355 | | E(DIHE)=2839.922 E(IMPR)=69.695 E(VDW )=1789.102 E(ELEC)=-27310.512 | | E(HARM)=0.000 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=61.455 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21590.191 grad(E)=0.908 E(BOND)=692.759 E(ANGL)=260.201 | | E(DIHE)=2839.757 E(IMPR)=69.792 E(VDW )=1790.377 E(ELEC)=-27313.602 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=61.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21590.252 grad(E)=1.070 E(BOND)=692.817 E(ANGL)=260.233 | | E(DIHE)=2839.729 E(IMPR)=69.998 E(VDW )=1790.637 E(ELEC)=-27314.205 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=61.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21591.972 grad(E)=1.220 E(BOND)=693.028 E(ANGL)=260.652 | | E(DIHE)=2839.648 E(IMPR)=70.211 E(VDW )=1792.283 E(ELEC)=-27318.349 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=61.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.077 grad(E)=0.961 E(BOND)=692.903 E(ANGL)=260.520 | | E(DIHE)=2839.662 E(IMPR)=69.884 E(VDW )=1791.953 E(ELEC)=-27317.548 | | E(HARM)=0.000 E(CDIH)=8.861 E(NCS )=0.000 E(NOE )=61.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.114 grad(E)=0.657 E(BOND)=692.738 E(ANGL)=260.471 | | E(DIHE)=2839.735 E(IMPR)=69.627 E(VDW )=1793.092 E(ELEC)=-27320.287 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=61.699 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21594.504 grad(E)=0.884 E(BOND)=692.919 E(ANGL)=260.615 | | E(DIHE)=2839.801 E(IMPR)=69.895 E(VDW )=1793.888 E(ELEC)=-27322.117 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=61.708 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21596.414 grad(E)=1.130 E(BOND)=692.209 E(ANGL)=260.116 | | E(DIHE)=2839.753 E(IMPR)=70.293 E(VDW )=1795.630 E(ELEC)=-27324.912 | | E(HARM)=0.000 E(CDIH)=8.799 E(NCS )=0.000 E(NOE )=61.698 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21596.424 grad(E)=1.053 E(BOND)=692.224 E(ANGL)=260.129 | | E(DIHE)=2839.755 E(IMPR)=70.188 E(VDW )=1795.509 E(ELEC)=-27324.724 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=61.699 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21597.878 grad(E)=1.159 E(BOND)=691.542 E(ANGL)=259.930 | | E(DIHE)=2839.644 E(IMPR)=70.412 E(VDW )=1797.219 E(ELEC)=-27327.123 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=61.703 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21597.969 grad(E)=0.909 E(BOND)=691.609 E(ANGL)=259.926 | | E(DIHE)=2839.663 E(IMPR)=70.116 E(VDW )=1796.876 E(ELEC)=-27326.655 | | E(HARM)=0.000 E(CDIH)=8.794 E(NCS )=0.000 E(NOE )=61.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.642 grad(E)=0.594 E(BOND)=691.178 E(ANGL)=259.983 | | E(DIHE)=2839.573 E(IMPR)=69.665 E(VDW )=1798.013 E(ELEC)=-27328.513 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=61.707 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21600.123 grad(E)=0.769 E(BOND)=691.112 E(ANGL)=260.240 | | E(DIHE)=2839.506 E(IMPR)=69.690 E(VDW )=1799.067 E(ELEC)=-27330.173 | | E(HARM)=0.000 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=61.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21601.857 grad(E)=0.792 E(BOND)=691.886 E(ANGL)=260.247 | | E(DIHE)=2839.490 E(IMPR)=69.507 E(VDW )=1800.777 E(ELEC)=-27334.065 | | E(HARM)=0.000 E(CDIH)=8.623 E(NCS )=0.000 E(NOE )=61.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21601.880 grad(E)=0.888 E(BOND)=692.041 E(ANGL)=260.287 | | E(DIHE)=2839.489 E(IMPR)=69.578 E(VDW )=1801.001 E(ELEC)=-27334.562 | | E(HARM)=0.000 E(CDIH)=8.612 E(NCS )=0.000 E(NOE )=61.674 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21602.814 grad(E)=1.233 E(BOND)=693.386 E(ANGL)=260.205 | | E(DIHE)=2839.395 E(IMPR)=69.865 E(VDW )=1803.236 E(ELEC)=-27339.122 | | E(HARM)=0.000 E(CDIH)=8.602 E(NCS )=0.000 E(NOE )=61.620 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21603.077 grad(E)=0.794 E(BOND)=692.862 E(ANGL)=260.169 | | E(DIHE)=2839.422 E(IMPR)=69.389 E(VDW )=1802.512 E(ELEC)=-27337.670 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=61.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.449 grad(E)=0.589 E(BOND)=693.022 E(ANGL)=259.746 | | E(DIHE)=2839.480 E(IMPR)=69.073 E(VDW )=1803.845 E(ELEC)=-27339.892 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=61.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21604.759 grad(E)=0.840 E(BOND)=693.353 E(ANGL)=259.567 | | E(DIHE)=2839.532 E(IMPR)=69.164 E(VDW )=1804.866 E(ELEC)=-27341.557 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=61.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21605.982 grad(E)=1.141 E(BOND)=693.467 E(ANGL)=259.177 | | E(DIHE)=2839.737 E(IMPR)=69.258 E(VDW )=1807.461 E(ELEC)=-27345.475 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=61.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21606.080 grad(E)=0.878 E(BOND)=693.380 E(ANGL)=259.218 | | E(DIHE)=2839.691 E(IMPR)=68.996 E(VDW )=1806.896 E(ELEC)=-27344.637 | | E(HARM)=0.000 E(CDIH)=8.778 E(NCS )=0.000 E(NOE )=61.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.620 grad(E)=0.683 E(BOND)=693.544 E(ANGL)=258.980 | | E(DIHE)=2839.758 E(IMPR)=68.881 E(VDW )=1809.093 E(ELEC)=-27348.252 | | E(HARM)=0.000 E(CDIH)=8.772 E(NCS )=0.000 E(NOE )=61.605 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21607.663 grad(E)=0.798 E(BOND)=693.645 E(ANGL)=258.979 | | E(DIHE)=2839.774 E(IMPR)=68.990 E(VDW )=1809.536 E(ELEC)=-27348.967 | | E(HARM)=0.000 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=61.607 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.694 grad(E)=1.018 E(BOND)=694.428 E(ANGL)=258.855 | | E(DIHE)=2839.850 E(IMPR)=69.471 E(VDW )=1811.679 E(ELEC)=-27353.265 | | E(HARM)=0.000 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=61.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21608.745 grad(E)=0.826 E(BOND)=694.251 E(ANGL)=258.852 | | E(DIHE)=2839.834 E(IMPR)=69.225 E(VDW )=1811.294 E(ELEC)=-27352.503 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=61.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.042 grad(E)=0.598 E(BOND)=694.987 E(ANGL)=258.630 | | E(DIHE)=2840.015 E(IMPR)=69.202 E(VDW )=1813.037 E(ELEC)=-27356.132 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=61.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21610.096 grad(E)=0.718 E(BOND)=695.245 E(ANGL)=258.615 | | E(DIHE)=2840.064 E(IMPR)=69.337 E(VDW )=1813.480 E(ELEC)=-27357.039 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=61.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.450 grad(E)=0.523 E(BOND)=695.236 E(ANGL)=258.117 | | E(DIHE)=2840.242 E(IMPR)=69.178 E(VDW )=1815.267 E(ELEC)=-27359.689 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=61.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21611.617 grad(E)=0.693 E(BOND)=695.384 E(ANGL)=257.955 | | E(DIHE)=2840.342 E(IMPR)=69.332 E(VDW )=1816.168 E(ELEC)=-27361.000 | | E(HARM)=0.000 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=61.522 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21613.197 grad(E)=0.710 E(BOND)=694.555 E(ANGL)=257.490 | | E(DIHE)=2840.172 E(IMPR)=69.450 E(VDW )=1818.848 E(ELEC)=-27363.956 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=61.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21613.216 grad(E)=0.793 E(BOND)=694.508 E(ANGL)=257.467 | | E(DIHE)=2840.153 E(IMPR)=69.539 E(VDW )=1819.187 E(ELEC)=-27364.322 | | E(HARM)=0.000 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=61.507 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21613.852 grad(E)=1.335 E(BOND)=694.082 E(ANGL)=257.722 | | E(DIHE)=2840.152 E(IMPR)=70.087 E(VDW )=1822.454 E(ELEC)=-27368.585 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=61.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21614.214 grad(E)=0.783 E(BOND)=694.150 E(ANGL)=257.558 | | E(DIHE)=2840.149 E(IMPR)=69.464 E(VDW )=1821.214 E(ELEC)=-27366.985 | | E(HARM)=0.000 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=61.517 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.517 grad(E)=0.516 E(BOND)=694.009 E(ANGL)=257.946 | | E(DIHE)=2840.241 E(IMPR)=68.991 E(VDW )=1823.257 E(ELEC)=-27370.168 | | E(HARM)=0.000 E(CDIH)=8.670 E(NCS )=0.000 E(NOE )=61.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21615.665 grad(E)=0.663 E(BOND)=694.084 E(ANGL)=258.229 | | E(DIHE)=2840.289 E(IMPR)=68.954 E(VDW )=1824.227 E(ELEC)=-27371.654 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=61.546 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21616.696 grad(E)=0.791 E(BOND)=693.866 E(ANGL)=258.489 | | E(DIHE)=2840.162 E(IMPR)=68.921 E(VDW )=1826.588 E(ELEC)=-27374.931 | | E(HARM)=0.000 E(CDIH)=8.654 E(NCS )=0.000 E(NOE )=61.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21616.696 grad(E)=0.792 E(BOND)=693.866 E(ANGL)=258.489 | | E(DIHE)=2840.162 E(IMPR)=68.922 E(VDW )=1826.592 E(ELEC)=-27374.936 | | E(HARM)=0.000 E(CDIH)=8.654 E(NCS )=0.000 E(NOE )=61.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.486 grad(E)=0.789 E(BOND)=693.839 E(ANGL)=258.552 | | E(DIHE)=2840.028 E(IMPR)=68.830 E(VDW )=1828.973 E(ELEC)=-27377.978 | | E(HARM)=0.000 E(CDIH)=8.690 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21617.531 grad(E)=0.624 E(BOND)=693.805 E(ANGL)=258.517 | | E(DIHE)=2840.052 E(IMPR)=68.724 E(VDW )=1828.520 E(ELEC)=-27377.405 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=61.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.333 grad(E)=0.459 E(BOND)=693.722 E(ANGL)=258.246 | | E(DIHE)=2840.047 E(IMPR)=68.570 E(VDW )=1829.638 E(ELEC)=-27378.825 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=61.613 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.658 grad(E)=0.673 E(BOND)=693.800 E(ANGL)=258.051 | | E(DIHE)=2840.048 E(IMPR)=68.663 E(VDW )=1830.948 E(ELEC)=-27380.467 | | E(HARM)=0.000 E(CDIH)=8.638 E(NCS )=0.000 E(NOE )=61.660 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21619.560 grad(E)=0.868 E(BOND)=694.314 E(ANGL)=257.720 | | E(DIHE)=2840.012 E(IMPR)=68.790 E(VDW )=1833.498 E(ELEC)=-27384.296 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=61.742 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21619.598 grad(E)=0.718 E(BOND)=694.189 E(ANGL)=257.750 | | E(DIHE)=2840.016 E(IMPR)=68.655 E(VDW )=1833.071 E(ELEC)=-27383.662 | | E(HARM)=0.000 E(CDIH)=8.656 E(NCS )=0.000 E(NOE )=61.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.655 grad(E)=0.577 E(BOND)=694.811 E(ANGL)=257.691 | | E(DIHE)=2839.979 E(IMPR)=68.618 E(VDW )=1835.199 E(ELEC)=-27387.405 | | E(HARM)=0.000 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=61.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21620.672 grad(E)=0.651 E(BOND)=694.935 E(ANGL)=257.703 | | E(DIHE)=2839.975 E(IMPR)=68.684 E(VDW )=1835.508 E(ELEC)=-27387.941 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=61.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.702 grad(E)=0.628 E(BOND)=695.426 E(ANGL)=257.897 | | E(DIHE)=2839.915 E(IMPR)=68.530 E(VDW )=1837.548 E(ELEC)=-27391.467 | | E(HARM)=0.000 E(CDIH)=8.709 E(NCS )=0.000 E(NOE )=61.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.731 grad(E)=0.740 E(BOND)=695.568 E(ANGL)=257.963 | | E(DIHE)=2839.905 E(IMPR)=68.592 E(VDW )=1837.955 E(ELEC)=-27392.163 | | E(HARM)=0.000 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=61.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.639 grad(E)=0.757 E(BOND)=695.977 E(ANGL)=258.131 | | E(DIHE)=2839.818 E(IMPR)=68.514 E(VDW )=1840.498 E(ELEC)=-27395.908 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=61.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21622.657 grad(E)=0.658 E(BOND)=695.900 E(ANGL)=258.093 | | E(DIHE)=2839.828 E(IMPR)=68.442 E(VDW )=1840.178 E(ELEC)=-27395.443 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=61.679 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.676 grad(E)=0.452 E(BOND)=695.733 E(ANGL)=257.947 | | E(DIHE)=2839.860 E(IMPR)=68.117 E(VDW )=1841.947 E(ELEC)=-27397.529 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=61.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21623.828 grad(E)=0.599 E(BOND)=695.777 E(ANGL)=257.954 | | E(DIHE)=2839.886 E(IMPR)=68.095 E(VDW )=1842.950 E(ELEC)=-27398.695 | | E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=61.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21624.628 grad(E)=0.876 E(BOND)=695.500 E(ANGL)=257.869 | | E(DIHE)=2839.865 E(IMPR)=68.214 E(VDW )=1845.314 E(ELEC)=-27401.628 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=61.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21624.649 grad(E)=0.753 E(BOND)=695.508 E(ANGL)=257.862 | | E(DIHE)=2839.867 E(IMPR)=68.123 E(VDW )=1844.987 E(ELEC)=-27401.227 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=61.559 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.454 grad(E)=0.615 E(BOND)=695.492 E(ANGL)=257.919 | | E(DIHE)=2839.861 E(IMPR)=67.995 E(VDW )=1846.959 E(ELEC)=-27403.996 | | E(HARM)=0.000 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=61.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21625.454 grad(E)=0.603 E(BOND)=695.489 E(ANGL)=257.916 | | E(DIHE)=2839.861 E(IMPR)=67.988 E(VDW )=1846.921 E(ELEC)=-27403.944 | | E(HARM)=0.000 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=61.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.262 grad(E)=0.435 E(BOND)=695.501 E(ANGL)=257.926 | | E(DIHE)=2839.931 E(IMPR)=67.829 E(VDW )=1848.063 E(ELEC)=-27405.823 | | E(HARM)=0.000 E(CDIH)=8.730 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.666 grad(E)=0.605 E(BOND)=695.754 E(ANGL)=258.095 | | E(DIHE)=2840.039 E(IMPR)=67.854 E(VDW )=1849.644 E(ELEC)=-27408.380 | | E(HARM)=0.000 E(CDIH)=8.710 E(NCS )=0.000 E(NOE )=61.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-21627.626 grad(E)=0.827 E(BOND)=695.699 E(ANGL)=257.996 | | E(DIHE)=2840.096 E(IMPR)=67.959 E(VDW )=1852.285 E(ELEC)=-27411.885 | | E(HARM)=0.000 E(CDIH)=8.584 E(NCS )=0.000 E(NOE )=61.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21627.669 grad(E)=0.679 E(BOND)=695.652 E(ANGL)=257.977 | | E(DIHE)=2840.084 E(IMPR)=67.836 E(VDW )=1851.825 E(ELEC)=-27411.284 | | E(HARM)=0.000 E(CDIH)=8.604 E(NCS )=0.000 E(NOE )=61.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21628.219 grad(E)=0.922 E(BOND)=695.461 E(ANGL)=257.768 | | E(DIHE)=2840.138 E(IMPR)=68.060 E(VDW )=1853.965 E(ELEC)=-27413.797 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=61.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21628.360 grad(E)=0.599 E(BOND)=695.463 E(ANGL)=257.796 | | E(DIHE)=2840.120 E(IMPR)=67.785 E(VDW )=1853.294 E(ELEC)=-27413.017 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=61.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.085 grad(E)=0.441 E(BOND)=695.299 E(ANGL)=257.631 | | E(DIHE)=2840.253 E(IMPR)=67.623 E(VDW )=1854.449 E(ELEC)=-27414.568 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=61.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21629.206 grad(E)=0.600 E(BOND)=695.292 E(ANGL)=257.586 | | E(DIHE)=2840.337 E(IMPR)=67.680 E(VDW )=1855.159 E(ELEC)=-27415.508 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=61.615 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21629.843 grad(E)=0.833 E(BOND)=695.751 E(ANGL)=257.568 | | E(DIHE)=2840.538 E(IMPR)=67.752 E(VDW )=1856.997 E(ELEC)=-27418.790 | | E(HARM)=0.000 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=61.607 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21629.885 grad(E)=0.657 E(BOND)=695.629 E(ANGL)=257.551 | | E(DIHE)=2840.497 E(IMPR)=67.629 E(VDW )=1856.630 E(ELEC)=-27418.140 | | E(HARM)=0.000 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=61.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.669 grad(E)=0.500 E(BOND)=696.247 E(ANGL)=257.585 | | E(DIHE)=2840.563 E(IMPR)=67.461 E(VDW )=1858.150 E(ELEC)=-27421.064 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=61.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21630.688 grad(E)=0.579 E(BOND)=696.393 E(ANGL)=257.612 | | E(DIHE)=2840.576 E(IMPR)=67.497 E(VDW )=1858.434 E(ELEC)=-27421.603 | | E(HARM)=0.000 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=61.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.408 grad(E)=0.527 E(BOND)=696.704 E(ANGL)=257.419 | | E(DIHE)=2840.635 E(IMPR)=67.507 E(VDW )=1859.817 E(ELEC)=-27423.860 | | E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=61.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21631.428 grad(E)=0.619 E(BOND)=696.796 E(ANGL)=257.399 | | E(DIHE)=2840.648 E(IMPR)=67.576 E(VDW )=1860.093 E(ELEC)=-27424.306 | | E(HARM)=0.000 E(CDIH)=8.807 E(NCS )=0.000 E(NOE )=61.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.130 grad(E)=0.572 E(BOND)=696.832 E(ANGL)=257.129 | | E(DIHE)=2840.763 E(IMPR)=67.641 E(VDW )=1861.666 E(ELEC)=-27426.420 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=61.523 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21632.132 grad(E)=0.543 E(BOND)=696.822 E(ANGL)=257.137 | | E(DIHE)=2840.758 E(IMPR)=67.616 E(VDW )=1861.589 E(ELEC)=-27426.318 | | E(HARM)=0.000 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=61.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.875 grad(E)=0.396 E(BOND)=696.585 E(ANGL)=257.011 | | E(DIHE)=2840.768 E(IMPR)=67.629 E(VDW )=1862.735 E(ELEC)=-27427.765 | | E(HARM)=0.000 E(CDIH)=8.647 E(NCS )=0.000 E(NOE )=61.517 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21633.012 grad(E)=0.543 E(BOND)=696.543 E(ANGL)=256.999 | | E(DIHE)=2840.780 E(IMPR)=67.771 E(VDW )=1863.491 E(ELEC)=-27428.706 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=61.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21633.529 grad(E)=0.908 E(BOND)=696.668 E(ANGL)=257.218 | | E(DIHE)=2840.722 E(IMPR)=68.127 E(VDW )=1865.376 E(ELEC)=-27431.786 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=61.559 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21633.633 grad(E)=0.628 E(BOND)=696.580 E(ANGL)=257.118 | | E(DIHE)=2840.737 E(IMPR)=67.869 E(VDW )=1864.824 E(ELEC)=-27430.894 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=61.545 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.317 grad(E)=0.465 E(BOND)=696.720 E(ANGL)=257.373 | | E(DIHE)=2840.779 E(IMPR)=67.637 E(VDW )=1866.066 E(ELEC)=-27433.116 | | E(HARM)=0.000 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=61.604 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21634.325 grad(E)=0.514 E(BOND)=696.753 E(ANGL)=257.414 | | E(DIHE)=2840.785 E(IMPR)=67.649 E(VDW )=1866.210 E(ELEC)=-27433.372 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=61.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.968 grad(E)=0.400 E(BOND)=696.543 E(ANGL)=257.383 | | E(DIHE)=2840.803 E(IMPR)=67.568 E(VDW )=1867.081 E(ELEC)=-27434.640 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=61.663 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.119 grad(E)=0.576 E(BOND)=696.496 E(ANGL)=257.424 | | E(DIHE)=2840.825 E(IMPR)=67.649 E(VDW )=1867.761 E(ELEC)=-27435.615 | | E(HARM)=0.000 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=61.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21635.497 grad(E)=0.972 E(BOND)=696.216 E(ANGL)=257.044 | | E(DIHE)=2840.864 E(IMPR)=67.987 E(VDW )=1869.216 E(ELEC)=-27437.203 | | E(HARM)=0.000 E(CDIH)=8.614 E(NCS )=0.000 E(NOE )=61.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21635.640 grad(E)=0.609 E(BOND)=696.269 E(ANGL)=257.145 | | E(DIHE)=2840.849 E(IMPR)=67.681 E(VDW )=1868.711 E(ELEC)=-27436.659 | | E(HARM)=0.000 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=61.744 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.299 grad(E)=0.405 E(BOND)=696.118 E(ANGL)=256.753 | | E(DIHE)=2840.909 E(IMPR)=67.572 E(VDW )=1869.611 E(ELEC)=-27437.607 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=61.751 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21636.348 grad(E)=0.502 E(BOND)=696.114 E(ANGL)=256.643 | | E(DIHE)=2840.935 E(IMPR)=67.627 E(VDW )=1869.938 E(ELEC)=-27437.945 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=61.755 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.000 grad(E)=0.348 E(BOND)=696.246 E(ANGL)=256.621 | | E(DIHE)=2840.942 E(IMPR)=67.469 E(VDW )=1870.745 E(ELEC)=-27439.296 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=61.712 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21637.110 grad(E)=0.459 E(BOND)=696.425 E(ANGL)=256.675 | | E(DIHE)=2840.951 E(IMPR)=67.473 E(VDW )=1871.246 E(ELEC)=-27440.118 | | E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=61.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-21637.746 grad(E)=0.602 E(BOND)=696.628 E(ANGL)=257.327 | | E(DIHE)=2840.955 E(IMPR)=67.318 E(VDW )=1872.281 E(ELEC)=-27442.365 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=61.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21637.746 grad(E)=0.593 E(BOND)=696.622 E(ANGL)=257.316 | | E(DIHE)=2840.954 E(IMPR)=67.316 E(VDW )=1872.265 E(ELEC)=-27442.331 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=61.612 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.134 grad(E)=0.679 E(BOND)=696.981 E(ANGL)=257.740 | | E(DIHE)=2840.920 E(IMPR)=67.282 E(VDW )=1873.279 E(ELEC)=-27444.380 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=61.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21638.204 grad(E)=0.468 E(BOND)=696.845 E(ANGL)=257.601 | | E(DIHE)=2840.929 E(IMPR)=67.176 E(VDW )=1872.992 E(ELEC)=-27443.807 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=61.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.662 grad(E)=0.353 E(BOND)=696.879 E(ANGL)=257.318 | | E(DIHE)=2840.888 E(IMPR)=67.214 E(VDW )=1873.385 E(ELEC)=-27444.398 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=61.517 | | 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= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.869 grad(E)=0.532 E(BOND)=697.050 E(ANGL)=257.044 | | E(DIHE)=2840.839 E(IMPR)=67.398 E(VDW )=1873.890 E(ELEC)=-27445.140 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=61.472 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21639.120 grad(E)=0.894 E(BOND)=697.403 E(ANGL)=256.865 | | E(DIHE)=2840.704 E(IMPR)=67.797 E(VDW )=1874.906 E(ELEC)=-27446.702 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=61.373 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21639.279 grad(E)=0.517 E(BOND)=697.229 E(ANGL)=256.910 | | E(DIHE)=2840.754 E(IMPR)=67.459 E(VDW )=1874.513 E(ELEC)=-27446.105 | | E(HARM)=0.000 E(CDIH)=8.550 E(NCS )=0.000 E(NOE )=61.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.818 grad(E)=0.361 E(BOND)=697.400 E(ANGL)=257.053 | | E(DIHE)=2840.690 E(IMPR)=67.441 E(VDW )=1875.134 E(ELEC)=-27447.337 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=61.348 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21639.916 grad(E)=0.481 E(BOND)=697.588 E(ANGL)=257.196 | | E(DIHE)=2840.651 E(IMPR)=67.534 E(VDW )=1875.539 E(ELEC)=-27448.130 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=61.308 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21640.454 grad(E)=0.521 E(BOND)=698.021 E(ANGL)=257.477 | | E(DIHE)=2840.661 E(IMPR)=67.475 E(VDW )=1876.353 E(ELEC)=-27450.070 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=61.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.455 grad(E)=0.505 E(BOND)=698.004 E(ANGL)=257.466 | | E(DIHE)=2840.660 E(IMPR)=67.467 E(VDW )=1876.328 E(ELEC)=-27450.010 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=61.259 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21640.974 grad(E)=0.506 E(BOND)=698.190 E(ANGL)=257.458 | | E(DIHE)=2840.661 E(IMPR)=67.419 E(VDW )=1877.113 E(ELEC)=-27451.510 | | E(HARM)=0.000 E(CDIH)=8.454 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.975 grad(E)=0.489 E(BOND)=698.178 E(ANGL)=257.455 | | E(DIHE)=2840.661 E(IMPR)=67.411 E(VDW )=1877.086 E(ELEC)=-27451.459 | | E(HARM)=0.000 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=61.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.508 grad(E)=0.426 E(BOND)=697.856 E(ANGL)=257.311 | | E(DIHE)=2840.740 E(IMPR)=67.218 E(VDW )=1877.825 E(ELEC)=-27452.194 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=61.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.512 grad(E)=0.459 E(BOND)=697.840 E(ANGL)=257.306 | | E(DIHE)=2840.747 E(IMPR)=67.224 E(VDW )=1877.887 E(ELEC)=-27452.254 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=61.236 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21641.975 grad(E)=0.542 E(BOND)=697.323 E(ANGL)=257.127 | | E(DIHE)=2840.791 E(IMPR)=67.339 E(VDW )=1878.592 E(ELEC)=-27452.813 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=61.230 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.975 grad(E)=0.533 E(BOND)=697.330 E(ANGL)=257.129 | | E(DIHE)=2840.790 E(IMPR)=67.332 E(VDW )=1878.579 E(ELEC)=-27452.803 | | E(HARM)=0.000 E(CDIH)=8.438 E(NCS )=0.000 E(NOE )=61.230 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.386 grad(E)=0.463 E(BOND)=697.145 E(ANGL)=257.053 | | E(DIHE)=2840.780 E(IMPR)=67.411 E(VDW )=1879.321 E(ELEC)=-27453.709 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=61.227 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21642.391 grad(E)=0.415 E(BOND)=697.153 E(ANGL)=257.054 | | E(DIHE)=2840.780 E(IMPR)=67.374 E(VDW )=1879.245 E(ELEC)=-27453.617 | | E(HARM)=0.000 E(CDIH)=8.392 E(NCS )=0.000 E(NOE )=61.227 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.770 grad(E)=0.333 E(BOND)=697.262 E(ANGL)=257.011 | | E(DIHE)=2840.780 E(IMPR)=67.386 E(VDW )=1879.591 E(ELEC)=-27454.459 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=61.238 | | 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= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.886 grad(E)=0.505 E(BOND)=697.437 E(ANGL)=257.019 | | E(DIHE)=2840.782 E(IMPR)=67.502 E(VDW )=1879.922 E(ELEC)=-27455.250 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=61.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.160 grad(E)=0.691 E(BOND)=697.565 E(ANGL)=257.077 | | E(DIHE)=2840.822 E(IMPR)=67.618 E(VDW )=1880.559 E(ELEC)=-27456.549 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=61.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21643.228 grad(E)=0.454 E(BOND)=697.502 E(ANGL)=257.043 | | E(DIHE)=2840.809 E(IMPR)=67.472 E(VDW )=1880.360 E(ELEC)=-27456.148 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=61.270 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.632 grad(E)=0.313 E(BOND)=697.210 E(ANGL)=257.009 | | E(DIHE)=2840.856 E(IMPR)=67.360 E(VDW )=1880.711 E(ELEC)=-27456.479 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=61.290 | | 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= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.769 grad(E)=0.405 E(BOND)=697.005 E(ANGL)=257.033 | | E(DIHE)=2840.906 E(IMPR)=67.353 E(VDW )=1881.073 E(ELEC)=-27456.810 | | E(HARM)=0.000 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=61.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21644.259 grad(E)=0.366 E(BOND)=696.843 E(ANGL)=256.799 | | E(DIHE)=2841.004 E(IMPR)=67.249 E(VDW )=1881.525 E(ELEC)=-27457.385 | | E(HARM)=0.000 E(CDIH)=8.358 E(NCS )=0.000 E(NOE )=61.348 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21644.268 grad(E)=0.414 E(BOND)=696.838 E(ANGL)=256.775 | | E(DIHE)=2841.019 E(IMPR)=67.265 E(VDW )=1881.593 E(ELEC)=-27457.469 | | E(HARM)=0.000 E(CDIH)=8.358 E(NCS )=0.000 E(NOE )=61.354 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21644.713 grad(E)=0.535 E(BOND)=697.303 E(ANGL)=256.438 | | E(DIHE)=2841.112 E(IMPR)=67.453 E(VDW )=1882.088 E(ELEC)=-27458.969 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=61.403 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21644.718 grad(E)=0.483 E(BOND)=697.245 E(ANGL)=256.462 | | E(DIHE)=2841.103 E(IMPR)=67.409 E(VDW )=1882.039 E(ELEC)=-27458.824 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=61.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.052 grad(E)=0.534 E(BOND)=697.713 E(ANGL)=256.338 | | E(DIHE)=2841.138 E(IMPR)=67.593 E(VDW )=1882.501 E(ELEC)=-27460.258 | | E(HARM)=0.000 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=61.437 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21645.076 grad(E)=0.418 E(BOND)=697.601 E(ANGL)=256.352 | | E(DIHE)=2841.131 E(IMPR)=67.494 E(VDW )=1882.405 E(ELEC)=-27459.966 | | E(HARM)=0.000 E(CDIH)=8.478 E(NCS )=0.000 E(NOE )=61.428 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.436 grad(E)=0.339 E(BOND)=697.596 E(ANGL)=256.322 | | E(DIHE)=2841.145 E(IMPR)=67.499 E(VDW )=1882.619 E(ELEC)=-27460.488 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=61.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21645.485 grad(E)=0.461 E(BOND)=697.636 E(ANGL)=256.332 | | E(DIHE)=2841.153 E(IMPR)=67.569 E(VDW )=1882.735 E(ELEC)=-27460.766 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=61.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.785 grad(E)=0.535 E(BOND)=697.598 E(ANGL)=256.280 | | E(DIHE)=2841.180 E(IMPR)=67.475 E(VDW )=1882.945 E(ELEC)=-27461.116 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=61.468 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21645.808 grad(E)=0.413 E(BOND)=697.591 E(ANGL)=256.281 | | E(DIHE)=2841.174 E(IMPR)=67.437 E(VDW )=1882.900 E(ELEC)=-27461.044 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=61.465 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21646.167 grad(E)=0.313 E(BOND)=697.544 E(ANGL)=256.147 | | E(DIHE)=2841.123 E(IMPR)=67.276 E(VDW )=1882.995 E(ELEC)=-27461.159 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=61.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21646.254 grad(E)=0.437 E(BOND)=697.571 E(ANGL)=256.083 | | E(DIHE)=2841.083 E(IMPR)=67.228 E(VDW )=1883.074 E(ELEC)=-27461.248 | | E(HARM)=0.000 E(CDIH)=8.489 E(NCS )=0.000 E(NOE )=61.465 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21646.451 grad(E)=0.709 E(BOND)=697.755 E(ANGL)=256.099 | | E(DIHE)=2840.995 E(IMPR)=67.358 E(VDW )=1883.284 E(ELEC)=-27461.873 | | E(HARM)=0.000 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=61.428 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21646.540 grad(E)=0.433 E(BOND)=697.666 E(ANGL)=256.078 | | E(DIHE)=2841.026 E(IMPR)=67.194 E(VDW )=1883.207 E(ELEC)=-27461.650 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=61.441 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21646.926 grad(E)=0.291 E(BOND)=697.764 E(ANGL)=256.232 | | E(DIHE)=2841.046 E(IMPR)=67.127 E(VDW )=1883.376 E(ELEC)=-27462.301 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=61.395 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21646.991 grad(E)=0.377 E(BOND)=697.880 E(ANGL)=256.363 | | E(DIHE)=2841.060 E(IMPR)=67.155 E(VDW )=1883.483 E(ELEC)=-27462.698 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=61.367 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21647.388 grad(E)=0.331 E(BOND)=697.803 E(ANGL)=256.362 | | E(DIHE)=2841.071 E(IMPR)=67.180 E(VDW )=1883.710 E(ELEC)=-27463.208 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=61.310 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21647.401 grad(E)=0.391 E(BOND)=697.806 E(ANGL)=256.375 | | E(DIHE)=2841.075 E(IMPR)=67.221 E(VDW )=1883.761 E(ELEC)=-27463.319 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=61.298 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21647.679 grad(E)=0.609 E(BOND)=697.521 E(ANGL)=256.138 | | E(DIHE)=2841.052 E(IMPR)=67.315 E(VDW )=1884.041 E(ELEC)=-27463.453 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=61.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21647.711 grad(E)=0.453 E(BOND)=697.569 E(ANGL)=256.182 | | E(DIHE)=2841.057 E(IMPR)=67.232 E(VDW )=1883.971 E(ELEC)=-27463.421 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=61.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.992 grad(E)=0.408 E(BOND)=697.352 E(ANGL)=256.058 | | E(DIHE)=2841.071 E(IMPR)=67.148 E(VDW )=1884.190 E(ELEC)=-27463.519 | | E(HARM)=0.000 E(CDIH)=8.481 E(NCS )=0.000 E(NOE )=61.228 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21647.995 grad(E)=0.373 E(BOND)=697.365 E(ANGL)=256.065 | | E(DIHE)=2841.069 E(IMPR)=67.138 E(VDW )=1884.171 E(ELEC)=-27463.511 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=61.230 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.418 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.308 E(NOE)= 4.740 NOEPRI: RMS diff. = 0.029, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.984 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.715 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.265 E(NOE)= 3.507 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.927 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.418 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.308 E(NOE)= 4.740 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.201 E(NOE)= 2.025 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.767 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.217 E(NOE)= 2.356 NOEPRI: RMS diff. = 0.029, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($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= 2.923 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.123 E(NOE)= 0.751 ========== 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)= 0.717 ========== 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)= 0.894 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.984 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.124 E(NOE)= 0.764 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.984 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.206 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.715 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.265 E(NOE)= 3.507 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.877 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.117 E(NOE)= 0.690 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.927 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.418 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.308 E(NOE)= 4.740 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.587 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.137 E(NOE)= 0.940 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.635 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.502 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.112 E(NOE)= 0.624 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.201 E(NOE)= 2.025 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.838 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.566 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.767 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.217 E(NOE)= 2.356 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.896 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.136 E(NOE)= 0.928 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.331 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.161 E(NOE)= 1.292 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.798 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.158 E(NOE)= 1.244 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.218 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.892 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.182 E(NOE)= 1.651 ========== spectrum 1 restraint 340 ========== set-i-atoms 79 GLU HN set-j-atoms 81 LYS HG1 81 LYS HG2 R= 5.899 NOE= 0.00 (- 0.00/+ 5.79) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.562 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.142 E(NOE)= 1.006 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.490 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.130 E(NOE)= 0.843 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.169 E(NOE)= 1.420 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.633 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.665 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.185 E(NOE)= 1.711 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.408 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.198 E(NOE)= 1.952 ========== 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)= 1.498 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.569 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.149 E(NOE)= 1.117 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.846 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.196 E(NOE)= 1.918 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.142 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 843 ========== set-i-atoms 40 LEU HG set-j-atoms 41 VAL HN R= 4.768 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 867 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HG R= 4.301 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.101 E(NOE)= 0.512 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.309 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.169 E(NOE)= 1.432 NOEPRI: RMS diff. = 0.029, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.288825E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 17 GLN C 18 VAL N 18 VAL CA 18 VAL C Dihedral= -121.478 Energy= 0.008 C= 1.000 Equil= -97.900 Delta= 5.278 Range= 18.300 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.867 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.867244 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 18 N | 18 CA ) 1.404 1.458 -0.054 0.742 250.000 ( 17 C | 18 N ) 1.262 1.329 -0.067 1.115 250.000 ( 21 N | 21 CA ) 1.402 1.458 -0.056 0.778 250.000 ( 31 CA | 31 CB ) 1.480 1.530 -0.050 0.628 250.000 ( 40 N | 40 CA ) 1.367 1.458 -0.091 2.064 250.000 ( 39 C | 40 N ) 1.272 1.329 -0.057 0.814 250.000 ( 97 N | 97 CA ) 1.401 1.458 -0.057 0.800 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189532E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 N | 5 CA | 5 HA ) 98.048 108.051 -10.003 1.524 50.000 ( 5 N | 5 CA | 5 CB ) 117.109 110.476 6.632 3.350 250.000 ( 5 HA | 5 CA | 5 C ) 98.922 108.991 -10.069 1.544 50.000 ( 5 CA | 5 CB | 5 CG ) 118.824 113.793 5.031 1.928 250.000 ( 5 CB | 5 CA | 5 C ) 116.168 110.109 6.058 2.795 250.000 ( 17 CA | 17 CB | 17 HB1 ) 103.679 109.283 -5.604 0.478 50.000 ( 18 CA | 18 CB | 18 HB ) 101.868 108.278 -6.410 0.626 50.000 ( 17 C | 18 N | 18 HN ) 114.140 119.249 -5.109 0.398 50.000 ( 21 HB2 | 21 CB | 21 SG ) 112.993 107.919 5.075 0.392 50.000 ( 31 HN | 31 N | 31 CA ) 113.612 119.237 -5.624 0.482 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.355 109.283 -5.929 0.535 50.000 ( 30 C | 31 N | 31 HN ) 124.870 119.249 5.622 0.481 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.175 108.693 6.482 0.640 50.000 ( 40 HN | 40 N | 40 CA ) 113.440 119.237 -5.797 0.512 50.000 ( 40 N | 40 CA | 40 HA ) 99.708 108.051 -8.343 1.060 50.000 ( 40 CA | 40 CB | 40 HB2 ) 99.361 109.283 -9.922 1.499 50.000 ( 40 CA | 40 CB | 40 CG ) 122.599 116.039 6.561 3.278 250.000 ( 40 HB2 | 40 CB | 40 CG ) 103.288 109.283 -5.995 0.547 50.000 ( 40 CB | 40 CG | 40 HG ) 101.930 109.249 -7.319 0.816 50.000 ( 39 C | 40 N | 40 HN ) 124.644 119.249 5.395 0.443 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.587 120.002 -5.414 0.447 50.000 ( 94 CA | 94 CB | 94 HB ) 103.160 108.278 -5.118 0.399 50.000 ( 98 HA | 98 CA | 98 C ) 115.398 108.991 6.407 0.625 50.000 ( 100 N | 100 CA | 100 HA ) 102.151 108.051 -5.899 0.530 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.464 109.283 -5.819 0.516 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.679 109.283 -7.605 0.881 50.000 ( 121 HB2 | 121 CB | 121 CG ) 114.192 108.724 5.468 0.455 50.000 ( 123 CB | 123 CG | 123 HG ) 100.461 109.249 -8.788 1.176 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 28 RMS deviation= 1.106 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10632 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 28.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -166.262 180.000 -13.738 5.749 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 173.791 180.000 6.209 1.174 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.216 180.000 7.784 1.846 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.117 180.000 -5.883 1.054 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.465 180.000 -5.535 0.933 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.999 180.000 5.001 0.762 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -173.502 180.000 -6.498 1.286 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.443 180.000 5.557 0.941 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.874 180.000 5.126 0.800 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -171.022 180.000 -8.978 2.455 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.653 180.000 -5.347 0.871 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.985 180.000 -6.015 1.102 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.008 180.000 -5.992 1.094 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 172.278 180.000 7.722 1.816 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.042 180.000 -5.958 1.081 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.286 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.28598 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($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 5854 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5854 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 203956 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4291.988 grad(E)=2.570 E(BOND)=64.037 E(ANGL)=206.584 | | E(DIHE)=568.214 E(IMPR)=67.138 E(VDW )=-551.318 E(ELEC)=-4716.350 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=61.230 | | 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 | ------------------------------------------------------------------------------- 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 5854 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_12.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= 5854 current= 0 HEAP: maximum use= 2735275 current use= 822672 X-PLOR: total CPU time= 3348.7899 s X-PLOR: entry time at 09:26:30 11-Sep-04 X-PLOR: exit time at 10:22:20 11-Sep-04