XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 01:14:46 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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_18.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3114.24 COOR>REMARK E-NOE_restraints: 51.3933 COOR>REMARK E-CDIH_restraints: 2.31004 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.657888E-02 COOR>REMARK RMS-CDIH_restraints: 0.452722 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 4 31 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:26:15 created by user: COOR>ATOM 1 HA MET 1 1.743 -0.836 -1.843 1.00 0.00 COOR>ATOM 2 CB MET 1 1.805 1.303 -2.002 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.965000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.937000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.332000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.805000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 68.416000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.052000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2077(MAXA= 36000) NBOND= 2063(MAXB= 36000) NTHETA= 3647(MAXT= 36000) NGRP= 167(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= 2725(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 383(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= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(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= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(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= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(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= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(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= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(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= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(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= 2122(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 182(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= 2770(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 398(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= 2224(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 216(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= 2872(MAXA= 36000) NBOND= 2593(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 432(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2266(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 230(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= 2914(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 446(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= 2305(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3723(MAXT= 36000) NGRP= 243(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= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(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= 2455(MAXA= 36000) NBOND= 2315(MAXB= 36000) NTHETA= 3773(MAXT= 36000) NGRP= 293(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= 3103(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 509(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= 2482(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 302(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= 3130(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 518(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= 2566(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 330(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= 3214(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 546(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= 2782(MAXA= 36000) NBOND= 2533(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 402(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= 3430(MAXA= 36000) NBOND= 2965(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 618(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= 3013(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 479(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= 3661(MAXA= 36000) NBOND= 3119(MAXB= 36000) NTHETA= 4175(MAXT= 36000) NGRP= 695(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= 3184(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 536(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= 3832(MAXA= 36000) NBOND= 3233(MAXB= 36000) NTHETA= 4232(MAXT= 36000) NGRP= 752(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= 3280(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 568(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= 3928(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 784(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= 3346(MAXA= 36000) NBOND= 2909(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 590(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= 3994(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 806(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3556(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4204(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 876(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 702(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= 4330(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 4398(MAXT= 36000) NGRP= 918(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= 3826(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 750(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= 4474(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4446(MAXT= 36000) NGRP= 966(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= 3868(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 764(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= 4516(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4460(MAXT= 36000) NGRP= 980(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= 3868(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 764(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= 4516(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4460(MAXT= 36000) NGRP= 980(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= 3868(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 764(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= 4516(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4460(MAXT= 36000) NGRP= 980(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= 3868(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 764(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= 4516(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4460(MAXT= 36000) NGRP= 980(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= 3868(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 764(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= 4516(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4460(MAXT= 36000) NGRP= 980(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= 3868(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 764(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= 4516(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4460(MAXT= 36000) NGRP= 980(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= 3868(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 764(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= 4516(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4460(MAXT= 36000) NGRP= 980(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= 3868(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 764(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= 4516(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4460(MAXT= 36000) NGRP= 980(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= 4045(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 4303(MAXT= 36000) NGRP= 823(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= 4693(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 4519(MAXT= 36000) NGRP= 1039(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= 4255(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 4373(MAXT= 36000) NGRP= 893(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= 4903(MAXA= 36000) NBOND= 3947(MAXB= 36000) NTHETA= 4589(MAXT= 36000) NGRP= 1109(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= 4324(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 916(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= 4972(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1132(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= 4324(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 916(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= 4972(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1132(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= 4360(MAXA= 36000) NBOND= 3585(MAXB= 36000) NTHETA= 4408(MAXT= 36000) NGRP= 928(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= 5008(MAXA= 36000) NBOND= 4017(MAXB= 36000) NTHETA= 4624(MAXT= 36000) NGRP= 1144(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= 4537(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 4467(MAXT= 36000) NGRP= 987(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= 5185(MAXA= 36000) NBOND= 4135(MAXB= 36000) NTHETA= 4683(MAXT= 36000) NGRP= 1203(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= 4546(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 990(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= 5194(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4686(MAXT= 36000) NGRP= 1206(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= 4747(MAXA= 36000) NBOND= 3843(MAXB= 36000) NTHETA= 4537(MAXT= 36000) NGRP= 1057(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= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4747(MAXA= 36000) NBOND= 3843(MAXB= 36000) NTHETA= 4537(MAXT= 36000) NGRP= 1057(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= 5395(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4753(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 3855(MAXB= 36000) NTHETA= 4543(MAXT= 36000) NGRP= 1063(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= 5413(MAXA= 36000) NBOND= 4287(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1279(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= 4990(MAXA= 36000) NBOND= 4005(MAXB= 36000) NTHETA= 4618(MAXT= 36000) NGRP= 1138(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= 5638(MAXA= 36000) NBOND= 4437(MAXB= 36000) NTHETA= 4834(MAXT= 36000) NGRP= 1354(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= 5164(MAXA= 36000) NBOND= 4121(MAXB= 36000) NTHETA= 4676(MAXT= 36000) NGRP= 1196(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5260(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1228(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= 5908(MAXA= 36000) NBOND= 4617(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1444(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= 5260(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1228(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= 5908(MAXA= 36000) NBOND= 4617(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1444(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= 5260(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1228(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= 5908(MAXA= 36000) NBOND= 4617(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1444(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= 5260(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1228(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= 5908(MAXA= 36000) NBOND= 4617(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1444(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= 5284(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4716(MAXT= 36000) NGRP= 1236(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= 5932(MAXA= 36000) NBOND= 4633(MAXB= 36000) NTHETA= 4932(MAXT= 36000) NGRP= 1452(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= 5284(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4716(MAXT= 36000) NGRP= 1236(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= 5932(MAXA= 36000) NBOND= 4633(MAXB= 36000) NTHETA= 4932(MAXT= 36000) NGRP= 1452(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= 5284(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4716(MAXT= 36000) NGRP= 1236(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= 5932(MAXA= 36000) NBOND= 4633(MAXB= 36000) NTHETA= 4932(MAXT= 36000) NGRP= 1452(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= 5284(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4716(MAXT= 36000) NGRP= 1236(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= 5932(MAXA= 36000) NBOND= 4633(MAXB= 36000) NTHETA= 4932(MAXT= 36000) NGRP= 1452(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= 5335(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4733(MAXT= 36000) NGRP= 1253(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= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(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= 5362(MAXA= 36000) NBOND= 4253(MAXB= 36000) NTHETA= 4742(MAXT= 36000) NGRP= 1262(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= 6010(MAXA= 36000) NBOND= 4685(MAXB= 36000) NTHETA= 4958(MAXT= 36000) NGRP= 1478(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= 5362(MAXA= 36000) NBOND= 4253(MAXB= 36000) NTHETA= 4742(MAXT= 36000) NGRP= 1262(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= 6010(MAXA= 36000) NBOND= 4685(MAXB= 36000) NTHETA= 4958(MAXT= 36000) NGRP= 1478(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= 5362(MAXA= 36000) NBOND= 4253(MAXB= 36000) NTHETA= 4742(MAXT= 36000) NGRP= 1262(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= 6010(MAXA= 36000) NBOND= 4685(MAXB= 36000) NTHETA= 4958(MAXT= 36000) NGRP= 1478(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= 5362(MAXA= 36000) NBOND= 4253(MAXB= 36000) NTHETA= 4742(MAXT= 36000) NGRP= 1262(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= 6010(MAXA= 36000) NBOND= 4685(MAXB= 36000) NTHETA= 4958(MAXT= 36000) NGRP= 1478(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= 5500(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 4788(MAXT= 36000) NGRP= 1308(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= 6148(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 5004(MAXT= 36000) NGRP= 1524(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= 5677(MAXA= 36000) NBOND= 4463(MAXB= 36000) NTHETA= 4847(MAXT= 36000) NGRP= 1367(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= 6325(MAXA= 36000) NBOND= 4895(MAXB= 36000) NTHETA= 5063(MAXT= 36000) NGRP= 1583(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(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= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(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= 5833(MAXA= 36000) NBOND= 4567(MAXB= 36000) NTHETA= 4899(MAXT= 36000) NGRP= 1419(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= 6481(MAXA= 36000) NBOND= 4999(MAXB= 36000) NTHETA= 5115(MAXT= 36000) NGRP= 1635(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= 5992(MAXA= 36000) NBOND= 4673(MAXB= 36000) NTHETA= 4952(MAXT= 36000) NGRP= 1472(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= 6640(MAXA= 36000) NBOND= 5105(MAXB= 36000) NTHETA= 5168(MAXT= 36000) NGRP= 1688(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= 5998(MAXA= 36000) NBOND= 4677(MAXB= 36000) NTHETA= 4954(MAXT= 36000) NGRP= 1474(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= 6646(MAXA= 36000) NBOND= 5109(MAXB= 36000) NTHETA= 5170(MAXT= 36000) NGRP= 1690(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= 5998(MAXA= 36000) NBOND= 4677(MAXB= 36000) NTHETA= 4954(MAXT= 36000) NGRP= 1474(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= 6646(MAXA= 36000) NBOND= 5109(MAXB= 36000) NTHETA= 5170(MAXT= 36000) NGRP= 1690(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= 5998(MAXA= 36000) NBOND= 4677(MAXB= 36000) NTHETA= 4954(MAXT= 36000) NGRP= 1474(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= 6646(MAXA= 36000) NBOND= 5109(MAXB= 36000) NTHETA= 5170(MAXT= 36000) NGRP= 1690(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= 5998(MAXA= 36000) NBOND= 4677(MAXB= 36000) NTHETA= 4954(MAXT= 36000) NGRP= 1474(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= 6646(MAXA= 36000) NBOND= 5109(MAXB= 36000) NTHETA= 5170(MAXT= 36000) NGRP= 1690(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= 5998(MAXA= 36000) NBOND= 4677(MAXB= 36000) NTHETA= 4954(MAXT= 36000) NGRP= 1474(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= 6646(MAXA= 36000) NBOND= 5109(MAXB= 36000) NTHETA= 5170(MAXT= 36000) NGRP= 1690(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= 5998(MAXA= 36000) NBOND= 4677(MAXB= 36000) NTHETA= 4954(MAXT= 36000) NGRP= 1474(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= 5998(MAXA= 36000) NBOND= 4677(MAXB= 36000) NTHETA= 4954(MAXT= 36000) NGRP= 1474(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 5998 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 2 atoms have been selected out of 5998 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5998 SELRPN: 2 atoms have been selected out of 5998 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 2 atoms have been selected out of 5998 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 3 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 6 atoms have been selected out of 5998 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 5998 SELRPN: 2 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN: 1 atoms have been selected out of 5998 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 5998 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5998 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5998 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5998 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4038 atoms have been selected out of 5998 SELRPN: 4038 atoms have been selected out of 5998 SELRPN: 4038 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5998 SELRPN: 1960 atoms have been selected out of 5998 SELRPN: 1960 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 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 5998 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12114 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 569382 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11713.667 grad(E)=14.371 E(BOND)=166.168 E(ANGL)=80.431 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1181.643 E(ELEC)=-14150.983 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11803.901 grad(E)=13.297 E(BOND)=170.117 E(ANGL)=86.150 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1172.645 E(ELEC)=-14241.888 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11970.859 grad(E)=12.621 E(BOND)=272.004 E(ANGL)=230.882 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1137.086 E(ELEC)=-14619.906 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12157.621 grad(E)=11.627 E(BOND)=412.998 E(ANGL)=143.846 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1110.462 E(ELEC)=-14834.001 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12237.523 grad(E)=11.902 E(BOND)=672.935 E(ANGL)=90.696 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1081.475 E(ELEC)=-15091.702 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12490.573 grad(E)=11.563 E(BOND)=716.946 E(ANGL)=93.816 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1079.932 E(ELEC)=-15390.341 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12654.704 grad(E)=13.040 E(BOND)=1046.863 E(ANGL)=118.030 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1093.544 E(ELEC)=-15922.215 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-13055.533 grad(E)=15.452 E(BOND)=905.067 E(ANGL)=185.934 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1138.276 E(ELEC)=-16293.884 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13056.399 grad(E)=15.112 E(BOND)=904.751 E(ANGL)=172.662 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1134.870 E(ELEC)=-16277.755 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13518.200 grad(E)=13.164 E(BOND)=844.198 E(ANGL)=153.080 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1175.428 E(ELEC)=-16699.979 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13518.874 grad(E)=13.323 E(BOND)=847.749 E(ANGL)=162.237 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1178.382 E(ELEC)=-16716.316 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13679.470 grad(E)=12.501 E(BOND)=563.118 E(ANGL)=141.702 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1170.305 E(ELEC)=-16563.668 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13695.093 grad(E)=11.602 E(BOND)=610.389 E(ANGL)=113.011 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1171.539 E(ELEC)=-16599.106 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13770.698 grad(E)=11.202 E(BOND)=518.910 E(ANGL)=94.680 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1169.292 E(ELEC)=-16562.654 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13792.074 grad(E)=11.569 E(BOND)=460.348 E(ANGL)=101.040 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1167.893 E(ELEC)=-16530.428 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13864.258 grad(E)=11.901 E(BOND)=382.595 E(ANGL)=195.732 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1152.358 E(ELEC)=-16604.017 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13868.140 grad(E)=11.526 E(BOND)=393.513 E(ANGL)=164.896 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1154.853 E(ELEC)=-16590.475 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13983.219 grad(E)=11.391 E(BOND)=346.066 E(ANGL)=161.059 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1149.516 E(ELEC)=-16648.934 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-14098.679 grad(E)=12.474 E(BOND)=363.687 E(ANGL)=168.541 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1151.735 E(ELEC)=-16791.715 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569657 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14320.226 grad(E)=13.146 E(BOND)=572.356 E(ANGL)=148.281 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1136.624 E(ELEC)=-17186.562 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14320.857 grad(E)=12.992 E(BOND)=556.134 E(ANGL)=143.971 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1136.381 E(ELEC)=-17166.417 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14463.929 grad(E)=12.018 E(BOND)=794.615 E(ANGL)=122.771 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1105.747 E(ELEC)=-17496.135 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-14484.257 grad(E)=11.325 E(BOND)=705.998 E(ANGL)=98.676 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1112.003 E(ELEC)=-17410.008 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-14536.910 grad(E)=11.072 E(BOND)=648.100 E(ANGL)=99.619 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1106.546 E(ELEC)=-17400.248 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-14555.941 grad(E)=11.292 E(BOND)=614.573 E(ANGL)=109.257 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1101.139 E(ELEC)=-17389.983 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-14615.424 grad(E)=11.951 E(BOND)=504.204 E(ANGL)=138.827 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1108.205 E(ELEC)=-17375.733 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14617.618 grad(E)=11.630 E(BOND)=518.395 E(ANGL)=125.946 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1106.878 E(ELEC)=-17377.910 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14707.594 grad(E)=11.569 E(BOND)=471.256 E(ANGL)=135.347 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1126.905 E(ELEC)=-17450.175 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-14729.973 grad(E)=12.165 E(BOND)=462.233 E(ANGL)=164.656 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1150.047 E(ELEC)=-17515.983 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14820.189 grad(E)=11.683 E(BOND)=457.949 E(ANGL)=130.359 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1169.864 E(ELEC)=-17587.434 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14822.981 grad(E)=11.388 E(BOND)=456.078 E(ANGL)=122.045 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1166.611 E(ELEC)=-17576.789 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-14891.310 grad(E)=11.105 E(BOND)=475.009 E(ANGL)=109.482 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1168.051 E(ELEC)=-17652.926 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570061 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-14943.282 grad(E)=11.636 E(BOND)=564.129 E(ANGL)=114.311 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1173.726 E(ELEC)=-17804.521 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-14925.891 grad(E)=13.847 E(BOND)=826.111 E(ANGL)=224.896 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1202.834 E(ELEC)=-18188.805 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-15005.027 grad(E)=11.592 E(BOND)=671.625 E(ANGL)=124.162 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1186.100 E(ELEC)=-17995.988 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-15089.697 grad(E)=11.346 E(BOND)=628.662 E(ANGL)=120.269 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1203.184 E(ELEC)=-18050.886 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-15113.090 grad(E)=11.962 E(BOND)=612.198 E(ANGL)=142.348 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1219.300 E(ELEC)=-18096.009 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-15188.908 grad(E)=12.349 E(BOND)=650.124 E(ANGL)=162.090 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1274.890 E(ELEC)=-18285.085 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-15203.704 grad(E)=11.667 E(BOND)=627.309 E(ANGL)=136.217 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1258.177 E(ELEC)=-18234.482 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-15266.124 grad(E)=11.253 E(BOND)=568.879 E(ANGL)=110.256 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1267.242 E(ELEC)=-18221.575 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | 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 | ------------------------------------------------------------------------------- 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 5998 X-PLOR> vector do (refx=x) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5998 SELRPN: 0 atoms have been selected out of 5998 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17994 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 570373 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 =-15266.124 grad(E)=11.253 E(BOND)=568.879 E(ANGL)=110.256 | | E(DIHE)=913.792 E(IMPR)=41.579 E(VDW )=1267.242 E(ELEC)=-18221.575 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=51.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15277.250 grad(E)=10.999 E(BOND)=561.224 E(ANGL)=109.481 | | E(DIHE)=913.745 E(IMPR)=41.315 E(VDW )=1265.448 E(ELEC)=-18222.010 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=51.273 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15365.919 grad(E)=8.785 E(BOND)=501.964 E(ANGL)=103.856 | | E(DIHE)=913.326 E(IMPR)=39.025 E(VDW )=1249.582 E(ELEC)=-18225.923 | | E(HARM)=0.049 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=50.205 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15515.177 grad(E)=5.201 E(BOND)=435.239 E(ANGL)=104.663 | | E(DIHE)=911.727 E(IMPR)=31.760 E(VDW )=1193.450 E(ELEC)=-18240.798 | | E(HARM)=0.965 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=46.350 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15604.892 grad(E)=3.942 E(BOND)=409.034 E(ANGL)=104.010 | | E(DIHE)=910.157 E(IMPR)=24.968 E(VDW )=1149.990 E(ELEC)=-18247.434 | | E(HARM)=1.474 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=41.486 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-15688.194 grad(E)=5.673 E(BOND)=429.773 E(ANGL)=116.173 | | E(DIHE)=906.709 E(IMPR)=17.283 E(VDW )=1065.304 E(ELEC)=-18261.885 | | E(HARM)=3.918 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=32.116 | | 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= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-15850.759 grad(E)=5.477 E(BOND)=379.628 E(ANGL)=143.142 | | E(DIHE)=900.614 E(IMPR)=21.387 E(VDW )=955.195 E(ELEC)=-18286.704 | | E(HARM)=11.623 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=19.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15851.173 grad(E)=5.178 E(BOND)=376.650 E(ANGL)=140.293 | | E(DIHE)=900.905 E(IMPR)=21.036 E(VDW )=959.791 E(ELEC)=-18285.525 | | E(HARM)=11.113 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=19.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-15963.777 grad(E)=5.282 E(BOND)=362.315 E(ANGL)=175.850 | | E(DIHE)=893.710 E(IMPR)=27.558 E(VDW )=884.426 E(ELEC)=-18352.542 | | E(HARM)=22.673 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=13.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15964.573 grad(E)=4.917 E(BOND)=356.961 E(ANGL)=171.626 | | E(DIHE)=894.253 E(IMPR)=26.884 E(VDW )=889.496 E(ELEC)=-18347.392 | | E(HARM)=21.582 E(CDIH)=8.502 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-16066.759 grad(E)=4.459 E(BOND)=355.578 E(ANGL)=188.033 | | E(DIHE)=889.046 E(IMPR)=33.892 E(VDW )=850.809 E(ELEC)=-18434.389 | | E(HARM)=32.479 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=11.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16068.445 grad(E)=4.874 E(BOND)=364.796 E(ANGL)=192.376 | | E(DIHE)=888.331 E(IMPR)=35.100 E(VDW )=845.822 E(ELEC)=-18447.085 | | E(HARM)=34.366 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=11.523 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-16126.052 grad(E)=5.987 E(BOND)=420.701 E(ANGL)=204.432 | | E(DIHE)=884.238 E(IMPR)=42.473 E(VDW )=809.083 E(ELEC)=-18552.890 | | E(HARM)=48.115 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=10.827 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-16140.202 grad(E)=3.875 E(BOND)=376.575 E(ANGL)=197.764 | | E(DIHE)=885.428 E(IMPR)=40.018 E(VDW )=819.705 E(ELEC)=-18520.400 | | E(HARM)=43.502 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=10.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16206.779 grad(E)=2.788 E(BOND)=394.151 E(ANGL)=198.266 | | E(DIHE)=883.140 E(IMPR)=44.569 E(VDW )=797.371 E(ELEC)=-18593.496 | | E(HARM)=53.189 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=10.669 | | 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= 16 ------ stepsize= 0.0003 ----------------------- | Etotal =-16226.235 grad(E)=3.873 E(BOND)=437.392 E(ANGL)=205.956 | | E(DIHE)=881.310 E(IMPR)=49.288 E(VDW )=779.342 E(ELEC)=-18659.648 | | E(HARM)=63.299 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=10.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-16301.149 grad(E)=4.130 E(BOND)=467.571 E(ANGL)=212.966 | | E(DIHE)=878.466 E(IMPR)=58.658 E(VDW )=750.053 E(ELEC)=-18770.844 | | E(HARM)=87.311 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=10.638 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-16302.395 grad(E)=3.641 E(BOND)=457.299 E(ANGL)=210.420 | | E(DIHE)=878.754 E(IMPR)=57.484 E(VDW )=752.970 E(ELEC)=-18758.238 | | E(HARM)=84.275 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=10.597 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16372.010 grad(E)=3.462 E(BOND)=430.096 E(ANGL)=219.238 | | E(DIHE)=876.461 E(IMPR)=62.250 E(VDW )=737.954 E(ELEC)=-18819.137 | | E(HARM)=106.862 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=11.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16372.119 grad(E)=3.601 E(BOND)=430.889 E(ANGL)=220.117 | | E(DIHE)=876.371 E(IMPR)=62.477 E(VDW )=737.446 E(ELEC)=-18821.640 | | E(HARM)=107.885 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=11.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16438.314 grad(E)=3.184 E(BOND)=369.479 E(ANGL)=218.781 | | E(DIHE)=875.516 E(IMPR)=62.630 E(VDW )=733.331 E(ELEC)=-18840.271 | | E(HARM)=126.636 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=12.635 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16438.358 grad(E)=3.101 E(BOND)=369.794 E(ANGL)=218.491 | | E(DIHE)=875.534 E(IMPR)=62.606 E(VDW )=733.389 E(ELEC)=-18839.801 | | E(HARM)=126.117 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=12.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-16488.015 grad(E)=3.107 E(BOND)=346.497 E(ANGL)=215.785 | | E(DIHE)=875.183 E(IMPR)=60.734 E(VDW )=733.554 E(ELEC)=-18876.380 | | E(HARM)=139.702 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=13.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16488.015 grad(E)=3.113 E(BOND)=346.521 E(ANGL)=215.796 | | E(DIHE)=875.183 E(IMPR)=60.731 E(VDW )=733.556 E(ELEC)=-18876.447 | | E(HARM)=139.729 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=13.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-16547.651 grad(E)=2.886 E(BOND)=345.429 E(ANGL)=208.550 | | E(DIHE)=874.814 E(IMPR)=59.162 E(VDW )=738.093 E(ELEC)=-18947.916 | | E(HARM)=155.923 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=15.371 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16550.196 grad(E)=3.533 E(BOND)=353.853 E(ANGL)=209.189 | | E(DIHE)=874.749 E(IMPR)=58.957 E(VDW )=739.591 E(ELEC)=-18966.129 | | E(HARM)=160.465 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=15.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16610.515 grad(E)=3.413 E(BOND)=381.252 E(ANGL)=204.338 | | E(DIHE)=874.620 E(IMPR)=56.987 E(VDW )=750.402 E(ELEC)=-19082.862 | | E(HARM)=182.757 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=17.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16610.584 grad(E)=3.301 E(BOND)=378.913 E(ANGL)=204.097 | | E(DIHE)=874.622 E(IMPR)=57.014 E(VDW )=749.994 E(ELEC)=-19079.027 | | E(HARM)=181.959 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=17.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16664.709 grad(E)=2.957 E(BOND)=413.751 E(ANGL)=206.423 | | E(DIHE)=873.730 E(IMPR)=54.660 E(VDW )=760.084 E(ELEC)=-19195.076 | | E(HARM)=200.481 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=19.116 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16664.784 grad(E)=3.064 E(BOND)=416.516 E(ANGL)=206.894 | | E(DIHE)=873.698 E(IMPR)=54.598 E(VDW )=760.523 E(ELEC)=-19199.552 | | E(HARM)=201.256 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=19.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16709.406 grad(E)=2.953 E(BOND)=431.805 E(ANGL)=207.419 | | E(DIHE)=871.886 E(IMPR)=54.053 E(VDW )=773.684 E(ELEC)=-19287.731 | | E(HARM)=218.675 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=19.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16709.520 grad(E)=2.807 E(BOND)=429.360 E(ANGL)=207.031 | | E(DIHE)=871.971 E(IMPR)=54.056 E(VDW )=773.002 E(ELEC)=-19283.473 | | E(HARM)=217.775 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=19.167 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16752.103 grad(E)=2.609 E(BOND)=422.125 E(ANGL)=207.503 | | E(DIHE)=869.886 E(IMPR)=54.185 E(VDW )=784.863 E(ELEC)=-19345.468 | | E(HARM)=234.519 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=18.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16752.986 grad(E)=3.003 E(BOND)=425.570 E(ANGL)=208.629 | | E(DIHE)=869.556 E(IMPR)=54.272 E(VDW )=786.967 E(ELEC)=-19355.823 | | E(HARM)=237.491 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=18.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16804.527 grad(E)=2.646 E(BOND)=412.427 E(ANGL)=216.911 | | E(DIHE)=866.699 E(IMPR)=56.078 E(VDW )=794.494 E(ELEC)=-19432.348 | | E(HARM)=261.206 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=17.304 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16806.248 grad(E)=3.153 E(BOND)=415.851 E(ANGL)=220.976 | | E(DIHE)=866.122 E(IMPR)=56.604 E(VDW )=796.423 E(ELEC)=-19449.302 | | E(HARM)=266.833 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=17.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16854.020 grad(E)=3.053 E(BOND)=394.382 E(ANGL)=237.721 | | E(DIHE)=862.914 E(IMPR)=58.926 E(VDW )=802.101 E(ELEC)=-19526.117 | | E(HARM)=296.536 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=15.760 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-16854.512 grad(E)=2.760 E(BOND)=392.844 E(ANGL)=235.306 | | E(DIHE)=863.195 E(IMPR)=58.658 E(VDW )=801.460 E(ELEC)=-19519.026 | | E(HARM)=293.624 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=15.857 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16894.240 grad(E)=2.481 E(BOND)=384.198 E(ANGL)=241.836 | | E(DIHE)=861.408 E(IMPR)=59.369 E(VDW )=806.384 E(ELEC)=-19578.547 | | E(HARM)=313.146 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=15.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16894.437 grad(E)=2.661 E(BOND)=385.639 E(ANGL)=242.764 | | E(DIHE)=861.277 E(IMPR)=59.448 E(VDW )=806.812 E(ELEC)=-19583.048 | | E(HARM)=314.705 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=15.124 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17994 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17209.141 grad(E)=2.708 E(BOND)=385.639 E(ANGL)=242.764 | | E(DIHE)=861.277 E(IMPR)=59.448 E(VDW )=806.812 E(ELEC)=-19583.048 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=15.124 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17217.939 grad(E)=2.112 E(BOND)=381.168 E(ANGL)=241.155 | | E(DIHE)=861.188 E(IMPR)=59.433 E(VDW )=806.954 E(ELEC)=-19585.542 | | E(HARM)=0.005 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=15.117 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.949 grad(E)=1.996 E(BOND)=380.916 E(ANGL)=237.495 | | E(DIHE)=860.915 E(IMPR)=59.405 E(VDW )=807.453 E(ELEC)=-19593.435 | | E(HARM)=0.093 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=15.106 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17247.449 grad(E)=1.489 E(BOND)=382.222 E(ANGL)=229.369 | | E(DIHE)=860.782 E(IMPR)=59.047 E(VDW )=808.897 E(ELEC)=-19604.839 | | E(HARM)=0.220 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=15.128 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17254.974 grad(E)=2.237 E(BOND)=393.724 E(ANGL)=222.080 | | E(DIHE)=860.673 E(IMPR)=58.698 E(VDW )=810.778 E(ELEC)=-19618.664 | | E(HARM)=0.532 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=15.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17283.456 grad(E)=1.970 E(BOND)=406.493 E(ANGL)=211.757 | | E(DIHE)=860.785 E(IMPR)=58.391 E(VDW )=811.537 E(ELEC)=-19651.666 | | E(HARM)=1.614 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=15.546 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17284.028 grad(E)=2.266 E(BOND)=411.080 E(ANGL)=211.257 | | E(DIHE)=860.830 E(IMPR)=58.386 E(VDW )=811.723 E(ELEC)=-19657.053 | | E(HARM)=1.868 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=15.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17310.028 grad(E)=2.423 E(BOND)=427.270 E(ANGL)=217.036 | | E(DIHE)=860.303 E(IMPR)=58.652 E(VDW )=807.249 E(ELEC)=-19703.697 | | E(HARM)=4.460 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=16.187 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-17310.328 grad(E)=2.179 E(BOND)=423.849 E(ANGL)=215.774 | | E(DIHE)=860.342 E(IMPR)=58.597 E(VDW )=807.629 E(ELEC)=-19699.188 | | E(HARM)=4.145 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=16.118 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17335.330 grad(E)=2.130 E(BOND)=418.410 E(ANGL)=220.230 | | E(DIHE)=859.859 E(IMPR)=59.612 E(VDW )=806.693 E(ELEC)=-19725.434 | | E(HARM)=7.208 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=16.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17335.359 grad(E)=2.201 E(BOND)=418.842 E(ANGL)=220.535 | | E(DIHE)=859.843 E(IMPR)=59.655 E(VDW )=806.675 E(ELEC)=-19726.362 | | E(HARM)=7.338 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=16.263 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17366.147 grad(E)=2.020 E(BOND)=394.763 E(ANGL)=225.351 | | E(DIHE)=858.726 E(IMPR)=61.484 E(VDW )=811.076 E(ELEC)=-19746.815 | | E(HARM)=11.567 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=16.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17367.781 grad(E)=2.525 E(BOND)=393.016 E(ANGL)=228.076 | | E(DIHE)=858.410 E(IMPR)=62.085 E(VDW )=812.508 E(ELEC)=-19752.806 | | E(HARM)=13.053 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=16.169 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17403.679 grad(E)=2.447 E(BOND)=372.856 E(ANGL)=239.551 | | E(DIHE)=855.926 E(IMPR)=64.522 E(VDW )=820.888 E(ELEC)=-19796.635 | | E(HARM)=21.022 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=15.664 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17404.082 grad(E)=2.721 E(BOND)=373.166 E(ANGL)=241.670 | | E(DIHE)=855.644 E(IMPR)=64.844 E(VDW )=821.973 E(ELEC)=-19801.851 | | E(HARM)=22.135 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=15.619 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17443.678 grad(E)=2.460 E(BOND)=368.751 E(ANGL)=250.894 | | E(DIHE)=853.202 E(IMPR)=67.492 E(VDW )=833.566 E(ELEC)=-19869.420 | | E(HARM)=34.046 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=14.807 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17444.020 grad(E)=2.696 E(BOND)=370.831 E(ANGL)=252.574 | | E(DIHE)=852.967 E(IMPR)=67.796 E(VDW )=834.841 E(ELEC)=-19876.381 | | E(HARM)=35.453 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=14.741 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17484.647 grad(E)=2.668 E(BOND)=398.738 E(ANGL)=260.582 | | E(DIHE)=851.046 E(IMPR)=70.102 E(VDW )=846.273 E(ELEC)=-19981.354 | | E(HARM)=51.769 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=14.044 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-17484.701 grad(E)=2.765 E(BOND)=400.890 E(ANGL)=261.118 | | E(DIHE)=850.976 E(IMPR)=70.200 E(VDW )=846.742 E(ELEC)=-19985.368 | | E(HARM)=52.466 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=14.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17522.593 grad(E)=2.874 E(BOND)=450.774 E(ANGL)=267.299 | | E(DIHE)=848.799 E(IMPR)=71.266 E(VDW )=857.530 E(ELEC)=-20108.954 | | E(HARM)=73.017 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=13.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17522.777 grad(E)=2.684 E(BOND)=445.561 E(ANGL)=266.495 | | E(DIHE)=848.936 E(IMPR)=71.181 E(VDW )=856.770 E(ELEC)=-20100.884 | | E(HARM)=71.551 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=13.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17565.305 grad(E)=2.468 E(BOND)=461.205 E(ANGL)=263.402 | | E(DIHE)=847.375 E(IMPR)=70.242 E(VDW )=870.694 E(ELEC)=-20185.942 | | E(HARM)=91.658 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=13.487 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17566.931 grad(E)=2.971 E(BOND)=471.009 E(ANGL)=264.061 | | E(DIHE)=847.014 E(IMPR)=70.085 E(VDW )=874.204 E(ELEC)=-20206.318 | | E(HARM)=96.917 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=13.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17610.169 grad(E)=3.010 E(BOND)=466.072 E(ANGL)=256.171 | | E(DIHE)=845.487 E(IMPR)=68.009 E(VDW )=897.262 E(ELEC)=-20286.472 | | E(HARM)=125.899 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=14.282 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17610.187 grad(E)=2.950 E(BOND)=465.527 E(ANGL)=256.188 | | E(DIHE)=845.515 E(IMPR)=68.044 E(VDW )=896.776 E(ELEC)=-20284.842 | | E(HARM)=125.266 E(CDIH)=3.076 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17655.393 grad(E)=2.516 E(BOND)=430.878 E(ANGL)=255.370 | | E(DIHE)=843.661 E(IMPR)=65.758 E(VDW )=918.772 E(ELEC)=-20344.056 | | E(HARM)=156.730 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=15.048 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17655.581 grad(E)=2.675 E(BOND)=430.541 E(ANGL)=255.859 | | E(DIHE)=843.544 E(IMPR)=65.631 E(VDW )=920.370 E(ELEC)=-20348.181 | | E(HARM)=159.068 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=15.113 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17689.309 grad(E)=2.760 E(BOND)=403.683 E(ANGL)=251.960 | | E(DIHE)=841.824 E(IMPR)=63.613 E(VDW )=935.663 E(ELEC)=-20391.735 | | E(HARM)=188.273 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=15.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17689.590 grad(E)=2.527 E(BOND)=403.623 E(ANGL)=251.798 | | E(DIHE)=841.958 E(IMPR)=63.753 E(VDW )=934.318 E(ELEC)=-20388.078 | | E(HARM)=185.708 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=15.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17717.564 grad(E)=2.274 E(BOND)=401.341 E(ANGL)=244.200 | | E(DIHE)=840.691 E(IMPR)=62.763 E(VDW )=944.644 E(ELEC)=-20440.617 | | E(HARM)=210.367 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=16.552 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17717.712 grad(E)=2.119 E(BOND)=400.000 E(ANGL)=244.381 | | E(DIHE)=840.772 E(IMPR)=62.815 E(VDW )=943.904 E(ELEC)=-20437.056 | | E(HARM)=208.628 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=16.480 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17740.817 grad(E)=1.920 E(BOND)=407.436 E(ANGL)=238.977 | | E(DIHE)=839.454 E(IMPR)=62.606 E(VDW )=951.474 E(ELEC)=-20485.238 | | E(HARM)=224.922 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=17.465 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17741.647 grad(E)=2.287 E(BOND)=412.380 E(ANGL)=238.505 | | E(DIHE)=839.156 E(IMPR)=62.591 E(VDW )=953.295 E(ELEC)=-20496.296 | | E(HARM)=228.803 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=17.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17767.959 grad(E)=2.013 E(BOND)=422.199 E(ANGL)=231.037 | | E(DIHE)=837.145 E(IMPR)=63.049 E(VDW )=966.229 E(ELEC)=-20558.857 | | E(HARM)=249.225 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=19.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17768.213 grad(E)=2.205 E(BOND)=425.043 E(ANGL)=230.774 | | E(DIHE)=836.931 E(IMPR)=63.123 E(VDW )=967.695 E(ELEC)=-20565.665 | | E(HARM)=251.541 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=19.416 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17785.831 grad(E)=2.326 E(BOND)=440.776 E(ANGL)=229.266 | | E(DIHE)=835.011 E(IMPR)=64.366 E(VDW )=981.675 E(ELEC)=-20633.017 | | E(HARM)=272.944 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=20.849 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17787.294 grad(E)=1.799 E(BOND)=433.378 E(ANGL)=228.751 | | E(DIHE)=835.418 E(IMPR)=64.054 E(VDW )=978.531 E(ELEC)=-20618.377 | | E(HARM)=268.145 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=20.511 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17803.755 grad(E)=1.609 E(BOND)=435.897 E(ANGL)=230.042 | | E(DIHE)=834.214 E(IMPR)=64.824 E(VDW )=981.722 E(ELEC)=-20651.149 | | E(HARM)=278.296 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=20.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17805.746 grad(E)=2.156 E(BOND)=441.494 E(ANGL)=231.586 | | E(DIHE)=833.648 E(IMPR)=65.252 E(VDW )=983.397 E(ELEC)=-20667.092 | | E(HARM)=283.406 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=20.342 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17827.386 grad(E)=1.744 E(BOND)=440.406 E(ANGL)=237.447 | | E(DIHE)=831.629 E(IMPR)=67.036 E(VDW )=984.664 E(ELEC)=-20709.166 | | E(HARM)=298.296 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=19.530 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06392 -2.05947 40.18637 velocity [A/ps] : 0.00777 -0.01635 0.01360 ang. mom. [amu A/ps] : -10745.60131 -87196.37643 -68935.76751 kin. ener. [Kcal/mol] : 0.18371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06392 -2.05947 40.18637 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16343.476 E(kin)=1782.206 temperature=99.683 | | Etotal =-18125.682 grad(E)=1.804 E(BOND)=440.406 E(ANGL)=237.447 | | E(DIHE)=831.629 E(IMPR)=67.036 E(VDW )=984.664 E(ELEC)=-20709.166 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=19.530 | | 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 572578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14725.758 E(kin)=1581.138 temperature=88.437 | | Etotal =-16306.896 grad(E)=16.273 E(BOND)=974.435 E(ANGL)=629.843 | | E(DIHE)=831.507 E(IMPR)=91.670 E(VDW )=941.214 E(ELEC)=-20377.630 | | E(HARM)=571.916 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=25.568 | | 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)=-15326.128 E(kin)=1527.336 temperature=85.427 | | Etotal =-16853.464 grad(E)=13.495 E(BOND)=774.779 E(ANGL)=513.702 | | E(DIHE)=830.937 E(IMPR)=79.965 E(VDW )=1000.162 E(ELEC)=-20519.253 | | E(HARM)=437.075 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=513.528 E(kin)=185.070 temperature=10.351 | | Etotal =417.469 grad(E)=2.345 E(BOND)=99.191 E(ANGL)=85.118 | | E(DIHE)=2.311 E(IMPR)=6.680 E(VDW )=40.246 E(ELEC)=123.476 | | E(HARM)=197.887 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=2.624 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14920.017 E(kin)=1788.420 temperature=100.030 | | Etotal =-16708.437 grad(E)=15.609 E(BOND)=765.742 E(ANGL)=604.439 | | E(DIHE)=831.250 E(IMPR)=88.579 E(VDW )=1082.935 E(ELEC)=-20635.389 | | E(HARM)=524.103 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=25.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14790.138 E(kin)=1827.737 temperature=102.230 | | Etotal =-16617.875 grad(E)=14.687 E(BOND)=815.593 E(ANGL)=568.732 | | E(DIHE)=828.351 E(IMPR)=91.976 E(VDW )=1020.505 E(ELEC)=-20541.558 | | E(HARM)=571.978 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=22.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.667 E(kin)=126.264 temperature=7.062 | | Etotal =143.103 grad(E)=1.567 E(BOND)=86.460 E(ANGL)=65.144 | | E(DIHE)=2.146 E(IMPR)=1.809 E(VDW )=36.382 E(ELEC)=92.241 | | E(HARM)=28.718 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15058.133 E(kin)=1677.536 temperature=93.828 | | Etotal =-16735.670 grad(E)=14.091 E(BOND)=795.186 E(ANGL)=541.217 | | E(DIHE)=829.644 E(IMPR)=85.970 E(VDW )=1010.334 E(ELEC)=-20530.406 | | E(HARM)=504.527 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=23.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=453.910 E(kin)=218.305 temperature=12.210 | | Etotal =333.549 grad(E)=2.082 E(BOND)=95.255 E(ANGL)=80.632 | | E(DIHE)=2.578 E(IMPR)=7.747 E(VDW )=39.688 E(ELEC)=109.552 | | E(HARM)=156.658 E(CDIH)=1.132 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 | ------------------------------------------------------------------------------- NBONDS: found 573165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14905.570 E(kin)=1868.739 temperature=104.523 | | Etotal =-16774.309 grad(E)=13.448 E(BOND)=782.503 E(ANGL)=512.316 | | E(DIHE)=836.049 E(IMPR)=83.567 E(VDW )=960.110 E(ELEC)=-20494.574 | | E(HARM)=516.595 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=24.717 | | 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)=-14923.166 E(kin)=1787.746 temperature=99.993 | | Etotal =-16710.912 grad(E)=14.324 E(BOND)=799.535 E(ANGL)=556.660 | | E(DIHE)=830.535 E(IMPR)=86.308 E(VDW )=1028.363 E(ELEC)=-20556.431 | | E(HARM)=515.384 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=24.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.393 E(kin)=104.752 temperature=5.859 | | Etotal =100.836 grad(E)=1.287 E(BOND)=70.394 E(ANGL)=44.945 | | E(DIHE)=2.826 E(IMPR)=1.336 E(VDW )=48.020 E(ELEC)=59.727 | | E(HARM)=5.081 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=2.586 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15013.144 E(kin)=1714.273 temperature=95.883 | | Etotal =-16727.417 grad(E)=14.169 E(BOND)=796.636 E(ANGL)=546.365 | | E(DIHE)=829.941 E(IMPR)=86.083 E(VDW )=1016.343 E(ELEC)=-20539.081 | | E(HARM)=508.146 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=23.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=376.172 E(kin)=195.264 temperature=10.922 | | Etotal =278.739 grad(E)=1.858 E(BOND)=87.778 E(ANGL)=71.138 | | E(DIHE)=2.696 E(IMPR)=6.374 E(VDW )=43.485 E(ELEC)=96.648 | | E(HARM)=128.046 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=2.478 | | 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 572577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14973.099 E(kin)=1711.378 temperature=95.721 | | Etotal =-16684.477 grad(E)=14.763 E(BOND)=849.215 E(ANGL)=530.502 | | E(DIHE)=839.599 E(IMPR)=76.088 E(VDW )=1029.315 E(ELEC)=-20561.601 | | E(HARM)=523.664 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=25.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14953.389 E(kin)=1797.405 temperature=100.533 | | Etotal =-16750.794 grad(E)=14.300 E(BOND)=787.645 E(ANGL)=549.226 | | E(DIHE)=837.707 E(IMPR)=84.101 E(VDW )=1001.054 E(ELEC)=-20559.541 | | E(HARM)=520.786 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=23.623 | | 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)=18.790 E(kin)=71.936 temperature=4.024 | | Etotal =67.349 grad(E)=0.722 E(BOND)=55.707 E(ANGL)=31.222 | | E(DIHE)=1.237 E(IMPR)=3.582 E(VDW )=18.349 E(ELEC)=25.516 | | E(HARM)=5.603 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=3.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14998.205 E(kin)=1735.056 temperature=97.046 | | Etotal =-16733.261 grad(E)=14.202 E(BOND)=794.388 E(ANGL)=547.080 | | E(DIHE)=831.882 E(IMPR)=85.587 E(VDW )=1012.521 E(ELEC)=-20544.196 | | E(HARM)=511.306 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=23.698 | | 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 200 steps ----------------------- | E(kin)+E(total)=326.935 E(kin)=176.595 temperature=9.877 | | Etotal =243.943 grad(E)=1.650 E(BOND)=81.054 E(ANGL)=63.567 | | E(DIHE)=4.140 E(IMPR)=5.867 E(VDW )=39.322 E(ELEC)=85.128 | | E(HARM)=111.062 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=2.624 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06257 -2.06241 40.18766 velocity [A/ps] : 0.00618 0.01371 0.00723 ang. mom. [amu A/ps] : -22919.34434 64132.24503 -26174.48074 kin. ener. [Kcal/mol] : 0.09983 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06257 -2.06241 40.18766 velocity [A/ps] : 0.02246 -0.00142 -0.01742 ang. mom. [amu A/ps] : 3137.29234-233865.50825 -99436.59220 kin. ener. [Kcal/mol] : 0.29016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06257 -2.06241 40.18766 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13608.825 E(kin)=3599.316 temperature=201.318 | | Etotal =-17208.141 grad(E)=14.453 E(BOND)=849.215 E(ANGL)=530.502 | | E(DIHE)=839.599 E(IMPR)=76.088 E(VDW )=1029.315 E(ELEC)=-20561.601 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=25.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11309.575 E(kin)=3383.564 temperature=189.251 | | Etotal =-14693.139 grad(E)=23.180 E(BOND)=1510.508 E(ANGL)=1020.137 | | E(DIHE)=826.718 E(IMPR)=105.511 E(VDW )=894.744 E(ELEC)=-20121.796 | | E(HARM)=1033.686 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=32.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12199.022 E(kin)=3200.054 temperature=178.986 | | Etotal =-15399.076 grad(E)=21.175 E(BOND)=1283.495 E(ANGL)=893.131 | | E(DIHE)=831.335 E(IMPR)=92.487 E(VDW )=1052.134 E(ELEC)=-20415.038 | | E(HARM)=826.603 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=31.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=750.917 E(kin)=228.632 temperature=12.788 | | Etotal =623.891 grad(E)=1.821 E(BOND)=125.542 E(ANGL)=114.447 | | E(DIHE)=5.630 E(IMPR)=9.123 E(VDW )=87.049 E(ELEC)=166.098 | | E(HARM)=352.634 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=3.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11364.906 E(kin)=3560.985 temperature=199.174 | | Etotal =-14925.891 grad(E)=23.698 E(BOND)=1381.298 E(ANGL)=1053.720 | | E(DIHE)=833.915 E(IMPR)=104.359 E(VDW )=1186.151 E(ELEC)=-20457.213 | | E(HARM)=931.200 E(CDIH)=10.626 E(NCS )=0.000 E(NOE )=30.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11291.388 E(kin)=3591.831 temperature=200.899 | | Etotal =-14883.219 grad(E)=22.669 E(BOND)=1393.751 E(ANGL)=997.899 | | E(DIHE)=826.605 E(IMPR)=106.610 E(VDW )=1038.019 E(ELEC)=-20274.120 | | E(HARM)=989.082 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=31.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.674 E(kin)=125.506 temperature=7.020 | | Etotal =129.492 grad(E)=1.142 E(BOND)=84.038 E(ANGL)=76.634 | | E(DIHE)=2.572 E(IMPR)=3.230 E(VDW )=97.534 E(ELEC)=122.370 | | E(HARM)=29.826 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=2.677 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11745.205 E(kin)=3395.942 temperature=189.943 | | Etotal =-15141.147 grad(E)=21.922 E(BOND)=1338.623 E(ANGL)=945.515 | | E(DIHE)=828.970 E(IMPR)=99.548 E(VDW )=1045.076 E(ELEC)=-20344.579 | | E(HARM)=907.842 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=31.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=698.895 E(kin)=269.044 temperature=15.048 | | Etotal =519.164 grad(E)=1.694 E(BOND)=120.211 E(ANGL)=110.588 | | E(DIHE)=4.975 E(IMPR)=9.834 E(VDW )=92.709 E(ELEC)=162.006 | | E(HARM)=263.097 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=3.171 | | 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 573603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11337.672 E(kin)=3622.021 temperature=202.588 | | Etotal =-14959.693 grad(E)=22.254 E(BOND)=1404.773 E(ANGL)=956.130 | | E(DIHE)=848.013 E(IMPR)=102.689 E(VDW )=1061.900 E(ELEC)=-20372.056 | | E(HARM)=1004.130 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=27.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11367.575 E(kin)=3571.553 temperature=199.765 | | Etotal =-14939.128 grad(E)=22.478 E(BOND)=1385.672 E(ANGL)=964.735 | | E(DIHE)=838.465 E(IMPR)=98.838 E(VDW )=1098.263 E(ELEC)=-20322.051 | | E(HARM)=963.008 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=27.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.915 E(kin)=104.954 temperature=5.870 | | Etotal =104.902 grad(E)=1.016 E(BOND)=68.962 E(ANGL)=62.004 | | E(DIHE)=6.004 E(IMPR)=1.984 E(VDW )=35.328 E(ELEC)=44.925 | | E(HARM)=35.493 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=3.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11619.328 E(kin)=3454.479 temperature=193.217 | | Etotal =-15073.808 grad(E)=22.107 E(BOND)=1354.306 E(ANGL)=951.922 | | E(DIHE)=832.135 E(IMPR)=99.312 E(VDW )=1062.805 E(ELEC)=-20337.070 | | E(HARM)=926.231 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=30.074 | | 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)=597.902 E(kin)=242.448 temperature=13.561 | | Etotal =438.662 grad(E)=1.525 E(BOND)=108.217 E(ANGL)=97.553 | | E(DIHE)=6.968 E(IMPR)=8.117 E(VDW )=82.308 E(ELEC)=135.214 | | E(HARM)=217.354 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=3.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11405.992 E(kin)=3684.403 temperature=206.077 | | Etotal =-15090.395 grad(E)=21.353 E(BOND)=1330.854 E(ANGL)=893.165 | | E(DIHE)=853.472 E(IMPR)=90.778 E(VDW )=1082.728 E(ELEC)=-20294.406 | | E(HARM)=910.528 E(CDIH)=7.969 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11382.714 E(kin)=3588.881 temperature=200.734 | | Etotal =-14971.594 grad(E)=22.452 E(BOND)=1376.695 E(ANGL)=969.176 | | E(DIHE)=851.309 E(IMPR)=101.124 E(VDW )=1037.418 E(ELEC)=-20290.062 | | E(HARM)=944.667 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=31.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.128 E(kin)=81.954 temperature=4.584 | | Etotal =80.406 grad(E)=0.748 E(BOND)=60.373 E(ANGL)=46.104 | | E(DIHE)=3.085 E(IMPR)=3.257 E(VDW )=23.859 E(ELEC)=27.510 | | E(HARM)=27.712 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11560.175 E(kin)=3488.080 temperature=195.096 | | Etotal =-15048.254 grad(E)=22.193 E(BOND)=1359.903 E(ANGL)=956.235 | | E(DIHE)=836.929 E(IMPR)=99.765 E(VDW )=1056.458 E(ELEC)=-20325.318 | | E(HARM)=930.840 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=30.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=527.943 E(kin)=221.703 temperature=12.400 | | Etotal =384.570 grad(E)=1.381 E(BOND)=98.936 E(ANGL)=87.890 | | E(DIHE)=10.379 E(IMPR)=7.259 E(VDW )=73.104 E(ELEC)=119.648 | | E(HARM)=188.912 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=3.613 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06239 -2.06264 40.18723 velocity [A/ps] : -0.01187 0.02006 -0.02128 ang. mom. [amu A/ps] : 92287.22150-173215.50483 -12052.58109 kin. ener. [Kcal/mol] : 0.35701 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06239 -2.06264 40.18723 velocity [A/ps] : 0.00388 0.02324 0.01274 ang. mom. [amu A/ps] :-134434.72391 37447.14628 -21406.05599 kin. ener. [Kcal/mol] : 0.25718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06239 -2.06264 40.18723 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10587.840 E(kin)=5413.082 temperature=302.766 | | Etotal =-16000.923 grad(E)=20.921 E(BOND)=1330.854 E(ANGL)=893.165 | | E(DIHE)=853.472 E(IMPR)=90.778 E(VDW )=1082.728 E(ELEC)=-20294.406 | | E(HARM)=0.000 E(CDIH)=7.969 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 | ------------------------------------------------------------------------------- NBONDS: found 573843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7610.338 E(kin)=5126.912 temperature=286.760 | | Etotal =-12737.250 grad(E)=29.245 E(BOND)=2068.276 E(ANGL)=1517.488 | | E(DIHE)=849.021 E(IMPR)=118.818 E(VDW )=936.637 E(ELEC)=-19777.045 | | E(HARM)=1510.740 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=31.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8848.631 E(kin)=4874.613 temperature=272.648 | | Etotal =-13723.244 grad(E)=26.949 E(BOND)=1828.997 E(ANGL)=1284.003 | | E(DIHE)=856.861 E(IMPR)=104.532 E(VDW )=1002.250 E(ELEC)=-20024.132 | | E(HARM)=1179.019 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=35.509 | | 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 50 steps ----------------------- | E(kin)+E(total)=974.288 E(kin)=247.723 temperature=13.856 | | Etotal =846.849 grad(E)=1.784 E(BOND)=152.817 E(ANGL)=139.407 | | E(DIHE)=2.997 E(IMPR)=7.688 E(VDW )=58.221 E(ELEC)=153.217 | | E(HARM)=515.837 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7674.944 E(kin)=5382.914 temperature=301.079 | | Etotal =-13057.857 grad(E)=29.322 E(BOND)=2011.854 E(ANGL)=1480.464 | | E(DIHE)=848.043 E(IMPR)=106.884 E(VDW )=1221.977 E(ELEC)=-20100.905 | | E(HARM)=1331.829 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=35.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7594.259 E(kin)=5382.311 temperature=301.045 | | Etotal =-12976.569 grad(E)=28.659 E(BOND)=2003.246 E(ANGL)=1412.740 | | E(DIHE)=849.680 E(IMPR)=112.835 E(VDW )=1078.836 E(ELEC)=-19855.683 | | E(HARM)=1378.168 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=34.669 | | 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)=29.236 E(kin)=110.413 temperature=6.176 | | Etotal =116.393 grad(E)=0.844 E(BOND)=76.317 E(ANGL)=80.459 | | E(DIHE)=4.155 E(IMPR)=2.944 E(VDW )=107.445 E(ELEC)=141.310 | | E(HARM)=35.601 E(CDIH)=3.281 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8221.445 E(kin)=5128.462 temperature=286.847 | | Etotal =-13349.907 grad(E)=27.804 E(BOND)=1916.121 E(ANGL)=1348.371 | | E(DIHE)=853.271 E(IMPR)=108.683 E(VDW )=1040.543 E(ELEC)=-19939.908 | | E(HARM)=1278.594 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=35.089 | | 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)=931.885 E(kin)=318.148 temperature=17.795 | | Etotal =710.444 grad(E)=1.637 E(BOND)=148.927 E(ANGL)=130.756 | | E(DIHE)=5.100 E(IMPR)=7.150 E(VDW )=94.517 E(ELEC)=169.752 | | E(HARM)=378.936 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=4.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7595.399 E(kin)=5359.140 temperature=299.749 | | Etotal =-12954.540 grad(E)=28.619 E(BOND)=2021.789 E(ANGL)=1399.214 | | E(DIHE)=847.368 E(IMPR)=102.927 E(VDW )=999.072 E(ELEC)=-19760.579 | | E(HARM)=1394.897 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=36.699 | | 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)=-7696.421 E(kin)=5348.570 temperature=299.158 | | Etotal =-13044.991 grad(E)=28.510 E(BOND)=1985.757 E(ANGL)=1399.336 | | E(DIHE)=838.669 E(IMPR)=103.913 E(VDW )=1069.684 E(ELEC)=-19835.147 | | E(HARM)=1344.999 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=37.415 | | 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)=60.272 E(kin)=92.721 temperature=5.186 | | Etotal =114.207 grad(E)=0.598 E(BOND)=59.708 E(ANGL)=56.949 | | E(DIHE)=5.356 E(IMPR)=3.123 E(VDW )=70.122 E(ELEC)=101.867 | | E(HARM)=45.489 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=2.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8046.437 E(kin)=5201.831 temperature=290.950 | | Etotal =-13248.268 grad(E)=28.039 E(BOND)=1939.333 E(ANGL)=1365.360 | | E(DIHE)=848.403 E(IMPR)=107.093 E(VDW )=1050.257 E(ELEC)=-19904.987 | | E(HARM)=1300.729 E(CDIH)=9.680 E(NCS )=0.000 E(NOE )=35.865 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=800.878 E(kin)=284.799 temperature=15.929 | | Etotal =601.245 grad(E)=1.420 E(BOND)=130.584 E(ANGL)=114.265 | | E(DIHE)=8.619 E(IMPR)=6.511 E(VDW )=88.223 E(ELEC)=158.456 | | E(HARM)=312.087 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=3.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7786.632 E(kin)=5503.221 temperature=307.808 | | Etotal =-13289.853 grad(E)=27.522 E(BOND)=1886.700 E(ANGL)=1308.000 | | E(DIHE)=852.895 E(IMPR)=102.980 E(VDW )=1082.873 E(ELEC)=-19896.609 | | E(HARM)=1323.689 E(CDIH)=12.788 E(NCS )=0.000 E(NOE )=36.831 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7674.744 E(kin)=5397.976 temperature=301.921 | | Etotal =-13072.720 grad(E)=28.530 E(BOND)=1990.579 E(ANGL)=1388.032 | | E(DIHE)=846.263 E(IMPR)=106.116 E(VDW )=1047.354 E(ELEC)=-19860.971 | | E(HARM)=1358.330 E(CDIH)=10.088 E(NCS )=0.000 E(NOE )=41.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.149 E(kin)=68.071 temperature=3.807 | | Etotal =95.362 grad(E)=0.419 E(BOND)=69.206 E(ANGL)=43.884 | | E(DIHE)=6.190 E(IMPR)=3.751 E(VDW )=34.258 E(ELEC)=85.990 | | E(HARM)=20.661 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=3.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7953.514 E(kin)=5250.868 temperature=293.693 | | Etotal =-13204.381 grad(E)=28.162 E(BOND)=1952.144 E(ANGL)=1371.028 | | E(DIHE)=847.868 E(IMPR)=106.849 E(VDW )=1049.531 E(ELEC)=-19893.983 | | E(HARM)=1315.129 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=37.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=712.666 E(kin)=263.068 temperature=14.714 | | Etotal =528.369 grad(E)=1.265 E(BOND)=120.328 E(ANGL)=101.834 | | E(DIHE)=8.133 E(IMPR)=5.957 E(VDW )=78.310 E(ELEC)=145.062 | | E(HARM)=271.620 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=4.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06227 -2.06294 40.18912 velocity [A/ps] : 0.00506 -0.00094 -0.00353 ang. mom. [amu A/ps] : 500673.08329 150381.55584-296274.43020 kin. ener. [Kcal/mol] : 0.01397 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06227 -2.06294 40.18912 velocity [A/ps] : 0.01377 -0.01561 -0.00410 ang. mom. [amu A/ps] : -6269.27714-352068.84243-196032.50579 kin. ener. [Kcal/mol] : 0.16132 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06227 -2.06294 40.18912 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7496.679 E(kin)=7116.863 temperature=398.063 | | Etotal =-14613.542 grad(E)=27.072 E(BOND)=1886.700 E(ANGL)=1308.000 | | E(DIHE)=852.895 E(IMPR)=102.980 E(VDW )=1082.873 E(ELEC)=-19896.609 | | E(HARM)=0.000 E(CDIH)=12.788 E(NCS )=0.000 E(NOE )=36.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3893.678 E(kin)=7007.116 temperature=391.924 | | Etotal =-10900.794 grad(E)=34.121 E(BOND)=2704.799 E(ANGL)=1845.004 | | E(DIHE)=850.996 E(IMPR)=139.381 E(VDW )=894.017 E(ELEC)=-19317.979 | | E(HARM)=1919.926 E(CDIH)=12.338 E(NCS )=0.000 E(NOE )=50.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5409.160 E(kin)=6562.671 temperature=367.065 | | Etotal =-11971.831 grad(E)=32.315 E(BOND)=2424.098 E(ANGL)=1699.629 | | E(DIHE)=852.096 E(IMPR)=120.344 E(VDW )=1048.707 E(ELEC)=-19644.848 | | E(HARM)=1469.694 E(CDIH)=12.422 E(NCS )=0.000 E(NOE )=46.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1203.821 E(kin)=302.468 temperature=16.918 | | Etotal =1060.447 grad(E)=1.775 E(BOND)=188.001 E(ANGL)=155.612 | | E(DIHE)=1.693 E(IMPR)=11.690 E(VDW )=94.852 E(ELEC)=220.113 | | E(HARM)=644.939 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=4.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4017.272 E(kin)=7121.915 temperature=398.345 | | Etotal =-11139.188 grad(E)=34.913 E(BOND)=2667.162 E(ANGL)=1985.516 | | E(DIHE)=840.479 E(IMPR)=121.541 E(VDW )=1200.651 E(ELEC)=-19729.810 | | E(HARM)=1727.679 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=40.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3914.698 E(kin)=7177.169 temperature=401.436 | | Etotal =-11091.867 grad(E)=34.151 E(BOND)=2652.173 E(ANGL)=1860.511 | | E(DIHE)=846.187 E(IMPR)=126.341 E(VDW )=981.243 E(ELEC)=-19354.761 | | E(HARM)=1742.160 E(CDIH)=12.605 E(NCS )=0.000 E(NOE )=41.673 | | 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)=56.609 E(kin)=116.119 temperature=6.495 | | Etotal =133.198 grad(E)=0.815 E(BOND)=90.556 E(ANGL)=83.789 | | E(DIHE)=3.634 E(IMPR)=6.785 E(VDW )=91.401 E(ELEC)=154.705 | | E(HARM)=50.618 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=5.165 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4661.929 E(kin)=6869.920 temperature=384.250 | | Etotal =-11531.849 grad(E)=33.233 E(BOND)=2538.136 E(ANGL)=1780.070 | | E(DIHE)=849.142 E(IMPR)=123.342 E(VDW )=1014.975 E(ELEC)=-19499.805 | | E(HARM)=1605.927 E(CDIH)=12.514 E(NCS )=0.000 E(NOE )=43.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1133.379 E(kin)=383.258 temperature=21.437 | | Etotal =874.488 grad(E)=1.658 E(BOND)=186.486 E(ANGL)=148.622 | | E(DIHE)=4.094 E(IMPR)=10.017 E(VDW )=99.062 E(ELEC)=239.227 | | E(HARM)=477.298 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4051.271 E(kin)=7115.882 temperature=398.008 | | Etotal =-11167.153 grad(E)=33.668 E(BOND)=2582.955 E(ANGL)=1834.673 | | E(DIHE)=851.212 E(IMPR)=121.698 E(VDW )=963.146 E(ELEC)=-19354.482 | | E(HARM)=1769.512 E(CDIH)=14.954 E(NCS )=0.000 E(NOE )=49.179 | | 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)=-4110.891 E(kin)=7154.626 temperature=400.175 | | Etotal =-11265.517 grad(E)=33.778 E(BOND)=2609.359 E(ANGL)=1844.454 | | E(DIHE)=849.219 E(IMPR)=118.580 E(VDW )=1098.483 E(ELEC)=-19566.003 | | E(HARM)=1722.440 E(CDIH)=13.265 E(NCS )=0.000 E(NOE )=44.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.358 E(kin)=101.581 temperature=5.682 | | Etotal =103.892 grad(E)=0.661 E(BOND)=62.598 E(ANGL)=75.707 | | E(DIHE)=3.746 E(IMPR)=2.390 E(VDW )=104.438 E(ELEC)=111.581 | | E(HARM)=45.790 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=7.524 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4478.250 E(kin)=6964.822 temperature=389.559 | | Etotal =-11443.072 grad(E)=33.414 E(BOND)=2561.877 E(ANGL)=1801.531 | | E(DIHE)=849.167 E(IMPR)=121.755 E(VDW )=1042.811 E(ELEC)=-19521.871 | | E(HARM)=1644.765 E(CDIH)=12.764 E(NCS )=0.000 E(NOE )=44.129 | | 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 150 steps ----------------------- | E(kin)+E(total)=961.422 E(kin)=345.510 temperature=19.325 | | Etotal =727.447 grad(E)=1.430 E(BOND)=160.057 E(ANGL)=132.504 | | E(DIHE)=3.982 E(IMPR)=8.593 E(VDW )=108.294 E(ELEC)=208.031 | | E(HARM)=394.451 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4146.067 E(kin)=7407.533 temperature=414.320 | | Etotal =-11553.600 grad(E)=32.591 E(BOND)=2443.454 E(ANGL)=1730.478 | | E(DIHE)=861.456 E(IMPR)=113.300 E(VDW )=1124.931 E(ELEC)=-19489.991 | | E(HARM)=1605.848 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=46.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4068.096 E(kin)=7174.540 temperature=401.289 | | Etotal =-11242.636 grad(E)=33.752 E(BOND)=2601.185 E(ANGL)=1834.283 | | E(DIHE)=861.680 E(IMPR)=118.198 E(VDW )=1016.089 E(ELEC)=-19454.891 | | E(HARM)=1722.567 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=43.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.770 E(kin)=89.808 temperature=5.023 | | Etotal =100.111 grad(E)=0.630 E(BOND)=76.275 E(ANGL)=63.093 | | E(DIHE)=5.258 E(IMPR)=3.993 E(VDW )=47.457 E(ELEC)=61.706 | | E(HARM)=49.045 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4375.711 E(kin)=7017.252 temperature=392.491 | | Etotal =-11392.963 grad(E)=33.499 E(BOND)=2571.704 E(ANGL)=1809.719 | | E(DIHE)=852.296 E(IMPR)=120.866 E(VDW )=1036.131 E(ELEC)=-19505.126 | | E(HARM)=1664.215 E(CDIH)=13.186 E(NCS )=0.000 E(NOE )=44.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=851.437 E(kin)=315.905 temperature=17.669 | | Etotal =637.905 grad(E)=1.286 E(BOND)=144.768 E(ANGL)=119.851 | | E(DIHE)=6.940 E(IMPR)=7.857 E(VDW )=97.430 E(ELEC)=185.070 | | E(HARM)=344.137 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=6.355 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06304 -2.05896 40.18751 velocity [A/ps] : -0.03512 0.01514 -0.00913 ang. mom. [amu A/ps] : 51274.16883 392186.52386 -78183.38276 kin. ener. [Kcal/mol] : 0.55396 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06304 -2.05896 40.18751 velocity [A/ps] : -0.04624 -0.03389 0.03201 ang. mom. [amu A/ps] : 93703.76430 342158.88790-129323.56477 kin. ener. [Kcal/mol] : 1.54528 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06304 -2.05896 40.18751 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4267.926 E(kin)=8891.522 temperature=497.323 | | Etotal =-13159.448 grad(E)=32.110 E(BOND)=2443.454 E(ANGL)=1730.478 | | E(DIHE)=861.456 E(IMPR)=113.300 E(VDW )=1124.931 E(ELEC)=-19489.991 | | E(HARM)=0.000 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=46.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-126.358 E(kin)=8654.406 temperature=484.061 | | Etotal =-8780.764 grad(E)=38.614 E(BOND)=3371.439 E(ANGL)=2240.582 | | E(DIHE)=849.145 E(IMPR)=147.881 E(VDW )=851.166 E(ELEC)=-18659.154 | | E(HARM)=2361.283 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=48.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1990.125 E(kin)=8256.393 temperature=461.799 | | Etotal =-10246.518 grad(E)=36.286 E(BOND)=2993.520 E(ANGL)=2065.288 | | E(DIHE)=860.264 E(IMPR)=124.535 E(VDW )=1009.623 E(ELEC)=-19147.373 | | E(HARM)=1783.770 E(CDIH)=15.669 E(NCS )=0.000 E(NOE )=48.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1378.464 E(kin)=290.847 temperature=16.268 | | Etotal =1268.115 grad(E)=1.623 E(BOND)=213.223 E(ANGL)=165.681 | | E(DIHE)=5.804 E(IMPR)=15.243 E(VDW )=132.056 E(ELEC)=289.198 | | E(HARM)=794.690 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=4.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-226.898 E(kin)=8903.253 temperature=497.979 | | Etotal =-9130.150 grad(E)=38.757 E(BOND)=3373.659 E(ANGL)=2302.457 | | E(DIHE)=841.955 E(IMPR)=138.292 E(VDW )=1136.952 E(ELEC)=-19090.053 | | E(HARM)=2105.320 E(CDIH)=10.024 E(NCS )=0.000 E(NOE )=51.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-83.719 E(kin)=8964.012 temperature=501.378 | | Etotal =-9047.731 grad(E)=38.354 E(BOND)=3275.341 E(ANGL)=2276.961 | | E(DIHE)=842.500 E(IMPR)=145.953 E(VDW )=996.983 E(ELEC)=-18793.254 | | E(HARM)=2150.254 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=41.775 | | 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)=74.589 E(kin)=107.254 temperature=5.999 | | Etotal =138.311 grad(E)=0.519 E(BOND)=83.690 E(ANGL)=60.846 | | E(DIHE)=3.982 E(IMPR)=2.553 E(VDW )=110.747 E(ELEC)=140.230 | | E(HARM)=76.145 E(CDIH)=5.163 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 100 steps ----------------------------- | E(kin)+E(total)=-1036.922 E(kin)=8610.202 temperature=481.588 | | Etotal =-9647.125 grad(E)=37.320 E(BOND)=3134.431 E(ANGL)=2171.125 | | E(DIHE)=851.382 E(IMPR)=135.244 E(VDW )=1003.303 E(ELEC)=-18970.313 | | E(HARM)=1967.012 E(CDIH)=15.713 E(NCS )=0.000 E(NOE )=44.981 | | 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)=1364.353 E(kin)=416.208 temperature=23.279 | | Etotal =1083.003 grad(E)=1.588 E(BOND)=214.685 E(ANGL)=163.639 | | E(DIHE)=10.181 E(IMPR)=15.301 E(VDW )=122.032 E(ELEC)=288.097 | | E(HARM)=593.500 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=6.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-406.138 E(kin)=8882.175 temperature=496.800 | | Etotal =-9288.313 grad(E)=38.398 E(BOND)=3265.466 E(ANGL)=2175.868 | | E(DIHE)=842.132 E(IMPR)=140.262 E(VDW )=991.562 E(ELEC)=-18888.913 | | E(HARM)=2088.379 E(CDIH)=30.310 E(NCS )=0.000 E(NOE )=66.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-392.764 E(kin)=8967.901 temperature=501.595 | | Etotal =-9360.664 grad(E)=38.019 E(BOND)=3212.322 E(ANGL)=2230.990 | | E(DIHE)=841.473 E(IMPR)=130.548 E(VDW )=1049.475 E(ELEC)=-18960.637 | | E(HARM)=2064.931 E(CDIH)=16.539 E(NCS )=0.000 E(NOE )=53.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.318 E(kin)=95.786 temperature=5.358 | | Etotal =90.827 grad(E)=0.440 E(BOND)=87.126 E(ANGL)=62.345 | | E(DIHE)=7.050 E(IMPR)=3.513 E(VDW )=57.276 E(ELEC)=78.234 | | E(HARM)=20.525 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=7.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-822.203 E(kin)=8729.435 temperature=488.257 | | Etotal =-9551.638 grad(E)=37.553 E(BOND)=3160.394 E(ANGL)=2191.080 | | E(DIHE)=848.079 E(IMPR)=133.679 E(VDW )=1018.694 E(ELEC)=-18967.088 | | E(HARM)=1999.651 E(CDIH)=15.988 E(NCS )=0.000 E(NOE )=47.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1155.309 E(kin)=383.376 temperature=21.443 | | Etotal =896.056 grad(E)=1.361 E(BOND)=186.024 E(ANGL)=141.222 | | E(DIHE)=10.368 E(IMPR)=12.849 E(VDW )=107.215 E(ELEC)=239.571 | | E(HARM)=486.929 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=7.803 | | 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 574591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-424.303 E(kin)=9098.464 temperature=508.898 | | Etotal =-9522.767 grad(E)=37.666 E(BOND)=3181.536 E(ANGL)=2191.765 | | E(DIHE)=856.273 E(IMPR)=134.418 E(VDW )=1054.257 E(ELEC)=-19030.603 | | E(HARM)=2030.416 E(CDIH)=17.670 E(NCS )=0.000 E(NOE )=41.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-358.372 E(kin)=8946.657 temperature=500.407 | | Etotal =-9305.029 grad(E)=37.963 E(BOND)=3215.224 E(ANGL)=2244.749 | | E(DIHE)=849.149 E(IMPR)=142.311 E(VDW )=1036.939 E(ELEC)=-18968.231 | | E(HARM)=2109.653 E(CDIH)=17.168 E(NCS )=0.000 E(NOE )=48.009 | | 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)=27.484 E(kin)=68.957 temperature=3.857 | | Etotal =75.547 grad(E)=0.249 E(BOND)=82.662 E(ANGL)=51.895 | | E(DIHE)=6.340 E(IMPR)=3.476 E(VDW )=32.289 E(ELEC)=64.940 | | E(HARM)=34.107 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=8.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-706.245 E(kin)=8783.741 temperature=491.295 | | Etotal =-9489.986 grad(E)=37.655 E(BOND)=3174.102 E(ANGL)=2204.497 | | E(DIHE)=848.346 E(IMPR)=135.837 E(VDW )=1023.255 E(ELEC)=-18967.374 | | E(HARM)=2027.152 E(CDIH)=16.283 E(NCS )=0.000 E(NOE )=47.916 | | 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 200 steps ----------------------- | E(kin)+E(total)=1020.579 E(kin)=346.798 temperature=19.397 | | Etotal =784.230 grad(E)=1.199 E(BOND)=168.005 E(ANGL)=127.166 | | E(DIHE)=9.533 E(IMPR)=11.866 E(VDW )=94.575 E(ELEC)=210.001 | | E(HARM)=424.717 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=7.969 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.02613 -0.01620 -0.01202 ang. mom. [amu A/ps] : 160224.64256 181341.48635 -80484.56151 kin. ener. [Kcal/mol] : 0.39050 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5998 SELRPN: 0 atoms have been selected out of 5998 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.02438 0.00255 0.00034 ang. mom. [amu A/ps] : -51259.27867 81354.23107 -69115.96227 kin. ener. [Kcal/mol] : 0.21536 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/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 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 574792 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)=-698.135 E(kin)=9142.503 temperature=511.361 | | Etotal =-9840.637 grad(E)=37.145 E(BOND)=3181.536 E(ANGL)=2191.765 | | E(DIHE)=2568.818 E(IMPR)=134.418 E(VDW )=1054.257 E(ELEC)=-19030.603 | | E(HARM)=0.000 E(CDIH)=17.670 E(NCS )=0.000 E(NOE )=41.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-777.341 E(kin)=9014.668 temperature=504.211 | | Etotal =-9792.009 grad(E)=36.147 E(BOND)=2917.281 E(ANGL)=2489.050 | | E(DIHE)=2148.946 E(IMPR)=154.115 E(VDW )=733.994 E(ELEC)=-18325.287 | | E(HARM)=0.000 E(CDIH)=16.054 E(NCS )=0.000 E(NOE )=73.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-754.018 E(kin)=8943.624 temperature=500.237 | | Etotal =-9697.641 grad(E)=36.885 E(BOND)=3062.924 E(ANGL)=2342.325 | | E(DIHE)=2316.822 E(IMPR)=153.687 E(VDW )=1006.978 E(ELEC)=-18660.327 | | E(HARM)=0.000 E(CDIH)=20.164 E(NCS )=0.000 E(NOE )=59.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.729 E(kin)=106.523 temperature=5.958 | | Etotal =118.051 grad(E)=0.410 E(BOND)=69.829 E(ANGL)=79.782 | | E(DIHE)=123.454 E(IMPR)=10.669 E(VDW )=141.374 E(ELEC)=240.078 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=8.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1072.162 E(kin)=9045.008 temperature=505.908 | | Etotal =-10117.169 grad(E)=36.284 E(BOND)=2887.697 E(ANGL)=2418.059 | | E(DIHE)=2092.264 E(IMPR)=183.051 E(VDW )=492.925 E(ELEC)=-18272.306 | | E(HARM)=0.000 E(CDIH)=18.638 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-963.636 E(kin)=8978.652 temperature=502.197 | | Etotal =-9942.289 grad(E)=36.602 E(BOND)=2991.918 E(ANGL)=2402.691 | | E(DIHE)=2075.786 E(IMPR)=174.042 E(VDW )=519.301 E(ELEC)=-18194.730 | | E(HARM)=0.000 E(CDIH)=19.440 E(NCS )=0.000 E(NOE )=69.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.355 E(kin)=60.902 temperature=3.406 | | Etotal =101.586 grad(E)=0.305 E(BOND)=63.281 E(ANGL)=47.605 | | E(DIHE)=26.020 E(IMPR)=12.192 E(VDW )=60.116 E(ELEC)=57.384 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=6.773 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-858.827 E(kin)=8961.138 temperature=501.217 | | Etotal =-9819.965 grad(E)=36.744 E(BOND)=3027.421 E(ANGL)=2372.508 | | E(DIHE)=2196.304 E(IMPR)=163.864 E(VDW )=763.139 E(ELEC)=-18427.528 | | E(HARM)=0.000 E(CDIH)=19.802 E(NCS )=0.000 E(NOE )=64.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.327 E(kin)=88.515 temperature=4.951 | | Etotal =164.593 grad(E)=0.388 E(BOND)=75.503 E(ANGL)=72.296 | | E(DIHE)=149.945 E(IMPR)=15.324 E(VDW )=266.941 E(ELEC)=290.964 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=9.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1321.406 E(kin)=9014.861 temperature=504.222 | | Etotal =-10336.267 grad(E)=36.453 E(BOND)=2904.249 E(ANGL)=2490.065 | | E(DIHE)=2038.757 E(IMPR)=184.751 E(VDW )=616.801 E(ELEC)=-18659.152 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=67.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1188.221 E(kin)=8972.166 temperature=501.834 | | Etotal =-10160.387 grad(E)=36.331 E(BOND)=2962.337 E(ANGL)=2459.111 | | E(DIHE)=2073.457 E(IMPR)=188.307 E(VDW )=620.829 E(ELEC)=-18555.431 | | E(HARM)=0.000 E(CDIH)=23.249 E(NCS )=0.000 E(NOE )=67.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.424 E(kin)=59.006 temperature=3.300 | | Etotal =91.772 grad(E)=0.352 E(BOND)=62.725 E(ANGL)=51.646 | | E(DIHE)=19.277 E(IMPR)=5.156 E(VDW )=61.850 E(ELEC)=114.912 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=5.909 | | 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)=-968.625 E(kin)=8964.814 temperature=501.423 | | Etotal =-9933.439 grad(E)=36.606 E(BOND)=3005.726 E(ANGL)=2401.375 | | E(DIHE)=2155.355 E(IMPR)=172.012 E(VDW )=715.703 E(ELEC)=-18470.163 | | E(HARM)=0.000 E(CDIH)=20.951 E(NCS )=0.000 E(NOE )=65.601 | | 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 150 steps ----------------------- | E(kin)+E(total)=194.109 E(kin)=80.068 temperature=4.478 | | Etotal =215.918 grad(E)=0.424 E(BOND)=77.803 E(ANGL)=77.719 | | E(DIHE)=135.892 E(IMPR)=17.267 E(VDW )=230.826 E(ELEC)=253.923 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=8.434 | | 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 585883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1741.254 E(kin)=8936.064 temperature=499.815 | | Etotal =-10677.319 grad(E)=35.912 E(BOND)=2913.086 E(ANGL)=2484.931 | | E(DIHE)=1929.608 E(IMPR)=180.279 E(VDW )=694.598 E(ELEC)=-18975.502 | | E(HARM)=0.000 E(CDIH)=18.416 E(NCS )=0.000 E(NOE )=77.265 | | 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)=-1524.536 E(kin)=8988.701 temperature=502.759 | | Etotal =-10513.237 grad(E)=35.958 E(BOND)=2928.327 E(ANGL)=2475.728 | | E(DIHE)=1983.198 E(IMPR)=183.913 E(VDW )=698.485 E(ELEC)=-18875.172 | | E(HARM)=0.000 E(CDIH)=22.570 E(NCS )=0.000 E(NOE )=69.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.582 E(kin)=40.852 temperature=2.285 | | Etotal =135.746 grad(E)=0.260 E(BOND)=49.764 E(ANGL)=39.779 | | E(DIHE)=28.040 E(IMPR)=4.295 E(VDW )=31.964 E(ELEC)=99.149 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=9.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1107.603 E(kin)=8970.786 temperature=501.757 | | Etotal =-10078.389 grad(E)=36.444 E(BOND)=2986.376 E(ANGL)=2419.964 | | E(DIHE)=2112.316 E(IMPR)=174.987 E(VDW )=711.398 E(ELEC)=-18571.415 | | E(HARM)=0.000 E(CDIH)=21.356 E(NCS )=0.000 E(NOE )=66.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=299.933 E(kin)=73.023 temperature=4.084 | | Etotal =320.318 grad(E)=0.480 E(BOND)=79.261 E(ANGL)=77.216 | | E(DIHE)=140.013 E(IMPR)=15.962 E(VDW )=200.678 E(ELEC)=285.607 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=8.979 | | 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 591907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1943.793 E(kin)=9072.677 temperature=507.456 | | Etotal =-11016.470 grad(E)=34.892 E(BOND)=2835.459 E(ANGL)=2404.552 | | E(DIHE)=1915.474 E(IMPR)=200.090 E(VDW )=745.442 E(ELEC)=-19204.748 | | E(HARM)=0.000 E(CDIH)=23.736 E(NCS )=0.000 E(NOE )=63.526 | | 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)=-1832.655 E(kin)=8964.147 temperature=501.385 | | Etotal =-10796.802 grad(E)=35.660 E(BOND)=2892.006 E(ANGL)=2458.858 | | E(DIHE)=1920.379 E(IMPR)=189.710 E(VDW )=734.810 E(ELEC)=-19085.472 | | E(HARM)=0.000 E(CDIH)=22.190 E(NCS )=0.000 E(NOE )=70.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.690 E(kin)=38.791 temperature=2.170 | | Etotal =74.446 grad(E)=0.261 E(BOND)=41.749 E(ANGL)=35.359 | | E(DIHE)=6.739 E(IMPR)=5.501 E(VDW )=28.589 E(ELEC)=71.817 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=9.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1252.613 E(kin)=8969.458 temperature=501.682 | | Etotal =-10222.071 grad(E)=36.287 E(BOND)=2967.502 E(ANGL)=2427.742 | | E(DIHE)=2073.928 E(IMPR)=177.932 E(VDW )=716.081 E(ELEC)=-18674.226 | | E(HARM)=0.000 E(CDIH)=21.523 E(NCS )=0.000 E(NOE )=67.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=395.882 E(kin)=67.630 temperature=3.783 | | Etotal =407.149 grad(E)=0.544 E(BOND)=82.459 E(ANGL)=72.540 | | E(DIHE)=146.923 E(IMPR)=15.639 E(VDW )=180.190 E(ELEC)=329.499 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=9.150 | | 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 600616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2003.312 E(kin)=8875.913 temperature=496.450 | | Etotal =-10879.225 grad(E)=35.358 E(BOND)=2935.137 E(ANGL)=2409.357 | | E(DIHE)=1942.641 E(IMPR)=178.978 E(VDW )=717.228 E(ELEC)=-19172.242 | | E(HARM)=0.000 E(CDIH)=26.089 E(NCS )=0.000 E(NOE )=83.586 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2053.417 E(kin)=8943.549 temperature=500.233 | | Etotal =-10996.966 grad(E)=35.408 E(BOND)=2855.589 E(ANGL)=2431.730 | | E(DIHE)=1918.465 E(IMPR)=188.966 E(VDW )=699.870 E(ELEC)=-19181.342 | | E(HARM)=0.000 E(CDIH)=21.273 E(NCS )=0.000 E(NOE )=68.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.615 E(kin)=62.198 temperature=3.479 | | Etotal =63.580 grad(E)=0.359 E(BOND)=48.004 E(ANGL)=26.425 | | E(DIHE)=16.312 E(IMPR)=5.696 E(VDW )=16.579 E(ELEC)=23.208 | | E(HARM)=0.000 E(CDIH)=6.440 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 300 steps ----------------------------- | E(kin)+E(total)=-1386.081 E(kin)=8965.140 temperature=501.441 | | Etotal =-10351.221 grad(E)=36.141 E(BOND)=2948.850 E(ANGL)=2428.407 | | E(DIHE)=2048.018 E(IMPR)=179.771 E(VDW )=713.379 E(ELEC)=-18758.746 | | E(HARM)=0.000 E(CDIH)=21.481 E(NCS )=0.000 E(NOE )=67.620 | | 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 300 steps ----------------------- | E(kin)+E(total)=468.902 E(kin)=67.450 temperature=3.773 | | Etotal =471.395 grad(E)=0.613 E(BOND)=88.260 E(ANGL)=67.109 | | E(DIHE)=146.252 E(IMPR)=15.037 E(VDW )=164.740 E(ELEC)=355.362 | | E(HARM)=0.000 E(CDIH)=6.087 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 | ------------------------------------------------------------------------------- NBONDS: found 608799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2164.493 E(kin)=8950.822 temperature=500.640 | | Etotal =-11115.315 grad(E)=35.531 E(BOND)=2855.611 E(ANGL)=2460.832 | | E(DIHE)=1909.308 E(IMPR)=216.014 E(VDW )=757.028 E(ELEC)=-19410.434 | | E(HARM)=0.000 E(CDIH)=22.110 E(NCS )=0.000 E(NOE )=74.216 | | 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)=-2048.254 E(kin)=8962.569 temperature=501.297 | | Etotal =-11010.823 grad(E)=35.462 E(BOND)=2868.673 E(ANGL)=2423.788 | | E(DIHE)=1929.362 E(IMPR)=191.884 E(VDW )=740.914 E(ELEC)=-19264.723 | | E(HARM)=0.000 E(CDIH)=20.578 E(NCS )=0.000 E(NOE )=78.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.887 E(kin)=40.083 temperature=2.242 | | Etotal =86.019 grad(E)=0.180 E(BOND)=44.607 E(ANGL)=29.632 | | E(DIHE)=8.237 E(IMPR)=9.944 E(VDW )=11.105 E(ELEC)=76.637 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=8.876 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1480.677 E(kin)=8964.773 temperature=501.420 | | Etotal =-10445.450 grad(E)=36.044 E(BOND)=2937.396 E(ANGL)=2427.747 | | E(DIHE)=2031.067 E(IMPR)=181.501 E(VDW )=717.312 E(ELEC)=-18831.028 | | E(HARM)=0.000 E(CDIH)=21.352 E(NCS )=0.000 E(NOE )=69.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=492.796 E(kin)=64.265 temperature=3.594 | | Etotal =494.773 grad(E)=0.619 E(BOND)=88.025 E(ANGL)=63.153 | | E(DIHE)=141.661 E(IMPR)=15.030 E(VDW )=152.881 E(ELEC)=374.739 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=9.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2154.640 E(kin)=8930.533 temperature=499.505 | | Etotal =-11085.174 grad(E)=35.476 E(BOND)=2843.444 E(ANGL)=2493.563 | | E(DIHE)=1924.693 E(IMPR)=211.079 E(VDW )=641.587 E(ELEC)=-19289.668 | | E(HARM)=0.000 E(CDIH)=16.655 E(NCS )=0.000 E(NOE )=73.474 | | 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)=-2162.913 E(kin)=8938.138 temperature=499.931 | | Etotal =-11101.051 grad(E)=35.302 E(BOND)=2841.959 E(ANGL)=2457.924 | | E(DIHE)=1910.348 E(IMPR)=204.756 E(VDW )=676.011 E(ELEC)=-19285.603 | | E(HARM)=0.000 E(CDIH)=22.459 E(NCS )=0.000 E(NOE )=71.093 | | 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)=34.268 E(kin)=56.945 temperature=3.185 | | Etotal =64.555 grad(E)=0.311 E(BOND)=46.310 E(ANGL)=36.115 | | E(DIHE)=7.283 E(IMPR)=8.674 E(VDW )=40.617 E(ELEC)=74.661 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=5.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1565.956 E(kin)=8961.443 temperature=501.234 | | Etotal =-10527.400 grad(E)=35.951 E(BOND)=2925.467 E(ANGL)=2431.519 | | E(DIHE)=2015.977 E(IMPR)=184.408 E(VDW )=712.150 E(ELEC)=-18887.850 | | E(HARM)=0.000 E(CDIH)=21.490 E(NCS )=0.000 E(NOE )=69.439 | | 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 400 steps ----------------------- | E(kin)+E(total)=513.368 E(kin)=64.005 temperature=3.580 | | Etotal =511.597 grad(E)=0.638 E(BOND)=89.689 E(ANGL)=61.257 | | E(DIHE)=138.419 E(IMPR)=16.317 E(VDW )=144.374 E(ELEC)=382.326 | | E(HARM)=0.000 E(CDIH)=5.798 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 625325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2108.020 E(kin)=8969.866 temperature=501.705 | | Etotal =-11077.886 grad(E)=35.295 E(BOND)=2840.866 E(ANGL)=2486.017 | | E(DIHE)=1934.488 E(IMPR)=202.623 E(VDW )=611.188 E(ELEC)=-19261.218 | | E(HARM)=0.000 E(CDIH)=38.369 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)=-2154.412 E(kin)=8933.924 temperature=499.695 | | Etotal =-11088.336 grad(E)=35.396 E(BOND)=2853.111 E(ANGL)=2456.326 | | E(DIHE)=1927.724 E(IMPR)=198.649 E(VDW )=662.933 E(ELEC)=-19278.815 | | E(HARM)=0.000 E(CDIH)=21.932 E(NCS )=0.000 E(NOE )=69.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.861 E(kin)=51.974 temperature=2.907 | | Etotal =58.341 grad(E)=0.233 E(BOND)=41.215 E(ANGL)=36.464 | | E(DIHE)=9.622 E(IMPR)=7.770 E(VDW )=36.949 E(ELEC)=53.826 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=5.892 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1631.340 E(kin)=8958.386 temperature=501.063 | | Etotal =-10589.726 grad(E)=35.889 E(BOND)=2917.427 E(ANGL)=2434.276 | | E(DIHE)=2006.171 E(IMPR)=185.990 E(VDW )=706.681 E(ELEC)=-18931.290 | | E(HARM)=0.000 E(CDIH)=21.539 E(NCS )=0.000 E(NOE )=69.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=518.238 E(kin)=63.375 temperature=3.545 | | Etotal =513.912 grad(E)=0.631 E(BOND)=88.635 E(ANGL)=59.531 | | E(DIHE)=133.456 E(IMPR)=16.229 E(VDW )=137.546 E(ELEC)=381.249 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=8.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2353.533 E(kin)=8991.529 temperature=502.917 | | Etotal =-11345.062 grad(E)=35.081 E(BOND)=2880.086 E(ANGL)=2434.137 | | E(DIHE)=1951.879 E(IMPR)=184.538 E(VDW )=538.595 E(ELEC)=-19422.542 | | E(HARM)=0.000 E(CDIH)=21.648 E(NCS )=0.000 E(NOE )=66.597 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2184.819 E(kin)=8970.833 temperature=501.759 | | Etotal =-11155.652 grad(E)=35.329 E(BOND)=2842.033 E(ANGL)=2449.865 | | E(DIHE)=1945.074 E(IMPR)=194.780 E(VDW )=609.731 E(ELEC)=-19281.255 | | E(HARM)=0.000 E(CDIH)=23.298 E(NCS )=0.000 E(NOE )=60.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.574 E(kin)=47.885 temperature=2.678 | | Etotal =111.671 grad(E)=0.235 E(BOND)=47.768 E(ANGL)=37.312 | | E(DIHE)=10.268 E(IMPR)=6.753 E(VDW )=20.539 E(ELEC)=78.981 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=5.291 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1686.688 E(kin)=8959.630 temperature=501.133 | | Etotal =-10646.319 grad(E)=35.833 E(BOND)=2909.888 E(ANGL)=2435.835 | | E(DIHE)=2000.061 E(IMPR)=186.869 E(VDW )=696.986 E(ELEC)=-18966.287 | | E(HARM)=0.000 E(CDIH)=21.715 E(NCS )=0.000 E(NOE )=68.614 | | 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 500 steps ----------------------- | E(kin)+E(total)=519.631 E(kin)=62.113 temperature=3.474 | | Etotal =517.461 grad(E)=0.626 E(BOND)=88.376 E(ANGL)=57.885 | | E(DIHE)=127.968 E(IMPR)=15.766 E(VDW )=133.847 E(ELEC)=377.441 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=8.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2393.146 E(kin)=8965.270 temperature=501.448 | | Etotal =-11358.416 grad(E)=34.704 E(BOND)=2848.715 E(ANGL)=2425.912 | | E(DIHE)=1904.840 E(IMPR)=203.888 E(VDW )=673.209 E(ELEC)=-19494.541 | | E(HARM)=0.000 E(CDIH)=18.478 E(NCS )=0.000 E(NOE )=61.082 | | 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)=-2374.149 E(kin)=8942.762 temperature=500.189 | | Etotal =-11316.911 grad(E)=35.077 E(BOND)=2817.842 E(ANGL)=2421.376 | | E(DIHE)=1941.998 E(IMPR)=189.861 E(VDW )=516.269 E(ELEC)=-19297.603 | | E(HARM)=0.000 E(CDIH)=22.911 E(NCS )=0.000 E(NOE )=70.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.864 E(kin)=47.998 temperature=2.685 | | Etotal =54.223 grad(E)=0.231 E(BOND)=46.430 E(ANGL)=39.175 | | E(DIHE)=13.661 E(IMPR)=10.248 E(VDW )=57.964 E(ELEC)=69.802 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1749.185 E(kin)=8958.097 temperature=501.047 | | Etotal =-10707.282 grad(E)=35.765 E(BOND)=2901.520 E(ANGL)=2434.520 | | E(DIHE)=1994.783 E(IMPR)=187.141 E(VDW )=680.557 E(ELEC)=-18996.407 | | E(HARM)=0.000 E(CDIH)=21.824 E(NCS )=0.000 E(NOE )=68.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=533.492 E(kin)=61.157 temperature=3.421 | | Etotal =529.958 grad(E)=0.639 E(BOND)=89.423 E(ANGL)=56.594 | | E(DIHE)=123.218 E(IMPR)=15.370 E(VDW )=138.892 E(ELEC)=372.862 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=8.703 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2531.442 E(kin)=8909.678 temperature=498.339 | | Etotal =-11441.120 grad(E)=35.207 E(BOND)=2890.760 E(ANGL)=2334.430 | | E(DIHE)=1926.981 E(IMPR)=179.328 E(VDW )=659.663 E(ELEC)=-19538.374 | | E(HARM)=0.000 E(CDIH)=23.421 E(NCS )=0.000 E(NOE )=82.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2473.651 E(kin)=8956.435 temperature=500.954 | | Etotal =-11430.086 grad(E)=35.015 E(BOND)=2811.397 E(ANGL)=2410.583 | | E(DIHE)=1915.384 E(IMPR)=204.662 E(VDW )=693.176 E(ELEC)=-19559.664 | | E(HARM)=0.000 E(CDIH)=19.542 E(NCS )=0.000 E(NOE )=74.833 | | 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)=73.406 E(kin)=53.489 temperature=2.992 | | Etotal =86.924 grad(E)=0.312 E(BOND)=40.543 E(ANGL)=46.601 | | E(DIHE)=15.010 E(IMPR)=15.554 E(VDW )=39.538 E(ELEC)=56.855 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=10.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1809.557 E(kin)=8957.958 temperature=501.039 | | Etotal =-10767.515 grad(E)=35.702 E(BOND)=2894.010 E(ANGL)=2432.525 | | E(DIHE)=1988.166 E(IMPR)=188.601 E(VDW )=681.609 E(ELEC)=-19043.345 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=69.284 | | 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 600 steps ----------------------- | E(kin)+E(total)=549.034 E(kin)=60.557 temperature=3.387 | | Etotal =545.885 grad(E)=0.653 E(BOND)=89.930 E(ANGL)=56.220 | | E(DIHE)=120.075 E(IMPR)=16.130 E(VDW )=133.513 E(ELEC)=389.801 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=9.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2547.493 E(kin)=8961.451 temperature=501.235 | | Etotal =-11508.944 grad(E)=34.622 E(BOND)=2812.743 E(ANGL)=2425.588 | | E(DIHE)=1943.965 E(IMPR)=193.106 E(VDW )=600.948 E(ELEC)=-19574.593 | | E(HARM)=0.000 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=70.859 | | 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)=-2498.522 E(kin)=8940.685 temperature=500.073 | | Etotal =-11439.207 grad(E)=35.040 E(BOND)=2802.749 E(ANGL)=2429.698 | | E(DIHE)=1930.570 E(IMPR)=186.774 E(VDW )=627.933 E(ELEC)=-19494.530 | | E(HARM)=0.000 E(CDIH)=18.072 E(NCS )=0.000 E(NOE )=59.527 | | 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)=35.172 E(kin)=51.168 temperature=2.862 | | Etotal =62.786 grad(E)=0.354 E(BOND)=36.132 E(ANGL)=40.582 | | E(DIHE)=10.493 E(IMPR)=4.960 E(VDW )=33.728 E(ELEC)=58.733 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=6.069 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1862.554 E(kin)=8956.630 temperature=500.965 | | Etotal =-10819.184 grad(E)=35.651 E(BOND)=2886.990 E(ANGL)=2432.308 | | E(DIHE)=1983.736 E(IMPR)=188.461 E(VDW )=677.480 E(ELEC)=-19078.051 | | E(HARM)=0.000 E(CDIH)=21.360 E(NCS )=0.000 E(NOE )=68.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=558.614 E(kin)=60.064 temperature=3.360 | | Etotal =554.443 grad(E)=0.659 E(BOND)=90.317 E(ANGL)=55.180 | | E(DIHE)=116.417 E(IMPR)=15.566 E(VDW )=129.409 E(ELEC)=393.671 | | E(HARM)=0.000 E(CDIH)=5.604 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 667516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2627.254 E(kin)=8958.553 temperature=501.072 | | Etotal =-11585.806 grad(E)=34.635 E(BOND)=2776.416 E(ANGL)=2355.278 | | E(DIHE)=1913.463 E(IMPR)=198.784 E(VDW )=562.152 E(ELEC)=-19494.344 | | E(HARM)=0.000 E(CDIH)=26.719 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2533.109 E(kin)=8948.806 temperature=500.527 | | Etotal =-11481.915 grad(E)=35.029 E(BOND)=2811.011 E(ANGL)=2452.173 | | E(DIHE)=1921.837 E(IMPR)=195.999 E(VDW )=546.542 E(ELEC)=-19499.002 | | E(HARM)=0.000 E(CDIH)=24.305 E(NCS )=0.000 E(NOE )=65.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.492 E(kin)=60.669 temperature=3.393 | | Etotal =73.308 grad(E)=0.367 E(BOND)=46.033 E(ANGL)=61.861 | | E(DIHE)=16.533 E(IMPR)=5.650 E(VDW )=31.470 E(ELEC)=42.170 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=5.796 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1910.451 E(kin)=8956.071 temperature=500.934 | | Etotal =-10866.522 grad(E)=35.607 E(BOND)=2881.563 E(ANGL)=2433.727 | | E(DIHE)=1979.314 E(IMPR)=188.999 E(VDW )=668.127 E(ELEC)=-19108.119 | | E(HARM)=0.000 E(CDIH)=21.570 E(NCS )=0.000 E(NOE )=68.297 | | 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 700 steps ----------------------- | E(kin)+E(total)=565.389 E(kin)=60.141 temperature=3.364 | | Etotal =561.217 grad(E)=0.662 E(BOND)=90.049 E(ANGL)=55.918 | | E(DIHE)=113.395 E(IMPR)=15.200 E(VDW )=129.454 E(ELEC)=394.698 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=9.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2677.052 E(kin)=8968.420 temperature=501.624 | | Etotal =-11645.472 grad(E)=35.019 E(BOND)=2746.488 E(ANGL)=2460.535 | | E(DIHE)=1890.234 E(IMPR)=205.132 E(VDW )=560.758 E(ELEC)=-19592.534 | | E(HARM)=0.000 E(CDIH)=22.311 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2556.468 E(kin)=8947.817 temperature=500.472 | | Etotal =-11504.285 grad(E)=35.119 E(BOND)=2815.426 E(ANGL)=2417.000 | | E(DIHE)=1909.865 E(IMPR)=188.749 E(VDW )=600.777 E(ELEC)=-19519.926 | | E(HARM)=0.000 E(CDIH)=19.344 E(NCS )=0.000 E(NOE )=64.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.373 E(kin)=63.707 temperature=3.563 | | Etotal =92.334 grad(E)=0.408 E(BOND)=44.469 E(ANGL)=43.211 | | E(DIHE)=14.621 E(IMPR)=7.275 E(VDW )=23.633 E(ELEC)=59.399 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=9.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1953.519 E(kin)=8955.521 temperature=500.903 | | Etotal =-10909.039 grad(E)=35.574 E(BOND)=2877.153 E(ANGL)=2432.612 | | E(DIHE)=1974.685 E(IMPR)=188.983 E(VDW )=663.637 E(ELEC)=-19135.573 | | E(HARM)=0.000 E(CDIH)=21.422 E(NCS )=0.000 E(NOE )=68.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=569.678 E(kin)=60.420 temperature=3.379 | | Etotal =565.547 grad(E)=0.659 E(BOND)=89.287 E(ANGL)=55.320 | | E(DIHE)=110.976 E(IMPR)=14.804 E(VDW )=126.335 E(ELEC)=395.207 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=9.114 | | 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 679799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2721.123 E(kin)=8919.905 temperature=498.911 | | Etotal =-11641.029 grad(E)=35.028 E(BOND)=2724.432 E(ANGL)=2486.675 | | E(DIHE)=1922.124 E(IMPR)=189.412 E(VDW )=600.140 E(ELEC)=-19667.477 | | E(HARM)=0.000 E(CDIH)=33.248 E(NCS )=0.000 E(NOE )=70.418 | | 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)=-2732.929 E(kin)=8943.893 temperature=500.252 | | Etotal =-11676.822 grad(E)=34.908 E(BOND)=2780.640 E(ANGL)=2435.417 | | E(DIHE)=1909.309 E(IMPR)=193.438 E(VDW )=565.337 E(ELEC)=-19654.946 | | E(HARM)=0.000 E(CDIH)=21.474 E(NCS )=0.000 E(NOE )=72.509 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.745 E(kin)=46.516 temperature=2.602 | | Etotal =52.065 grad(E)=0.333 E(BOND)=37.965 E(ANGL)=45.312 | | E(DIHE)=10.472 E(IMPR)=7.904 E(VDW )=17.872 E(ELEC)=43.567 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=5.572 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2002.232 E(kin)=8954.794 temperature=500.862 | | Etotal =-10957.026 grad(E)=35.533 E(BOND)=2871.121 E(ANGL)=2432.787 | | E(DIHE)=1970.599 E(IMPR)=189.261 E(VDW )=657.493 E(ELEC)=-19168.034 | | E(HARM)=0.000 E(CDIH)=21.425 E(NCS )=0.000 E(NOE )=68.321 | | 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 800 steps ----------------------- | E(kin)+E(total)=583.003 E(kin)=59.713 temperature=3.340 | | Etotal =578.414 grad(E)=0.664 E(BOND)=90.054 E(ANGL)=54.752 | | E(DIHE)=108.642 E(IMPR)=14.510 E(VDW )=124.697 E(ELEC)=402.928 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=8.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2689.900 E(kin)=8955.074 temperature=500.878 | | Etotal =-11644.974 grad(E)=35.106 E(BOND)=2783.709 E(ANGL)=2432.130 | | E(DIHE)=1909.959 E(IMPR)=190.095 E(VDW )=605.565 E(ELEC)=-19651.680 | | E(HARM)=0.000 E(CDIH)=26.079 E(NCS )=0.000 E(NOE )=59.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2699.488 E(kin)=8937.242 temperature=499.881 | | Etotal =-11636.730 grad(E)=34.895 E(BOND)=2785.395 E(ANGL)=2428.539 | | E(DIHE)=1906.241 E(IMPR)=192.787 E(VDW )=574.249 E(ELEC)=-19609.316 | | E(HARM)=0.000 E(CDIH)=23.223 E(NCS )=0.000 E(NOE )=62.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.343 E(kin)=45.449 temperature=2.542 | | Etotal =48.735 grad(E)=0.200 E(BOND)=37.926 E(ANGL)=53.042 | | E(DIHE)=9.171 E(IMPR)=8.183 E(VDW )=24.060 E(ELEC)=47.485 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=5.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2043.247 E(kin)=8953.761 temperature=500.804 | | Etotal =-10997.008 grad(E)=35.495 E(BOND)=2866.079 E(ANGL)=2432.537 | | E(DIHE)=1966.813 E(IMPR)=189.468 E(VDW )=652.597 E(ELEC)=-19193.992 | | E(HARM)=0.000 E(CDIH)=21.531 E(NCS )=0.000 E(NOE )=67.958 | | 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 850 steps ----------------------- | E(kin)+E(total)=588.944 E(kin)=59.114 temperature=3.306 | | Etotal =583.610 grad(E)=0.663 E(BOND)=90.134 E(ANGL)=54.662 | | E(DIHE)=106.504 E(IMPR)=14.240 E(VDW )=122.688 E(ELEC)=404.616 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=8.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2683.992 E(kin)=8967.532 temperature=501.575 | | Etotal =-11651.525 grad(E)=35.075 E(BOND)=2765.007 E(ANGL)=2480.550 | | E(DIHE)=1910.686 E(IMPR)=196.430 E(VDW )=392.424 E(ELEC)=-19491.402 | | E(HARM)=0.000 E(CDIH)=32.219 E(NCS )=0.000 E(NOE )=62.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2640.209 E(kin)=8939.042 temperature=499.981 | | Etotal =-11579.251 grad(E)=34.936 E(BOND)=2785.666 E(ANGL)=2452.354 | | E(DIHE)=1925.984 E(IMPR)=195.360 E(VDW )=524.302 E(ELEC)=-19552.384 | | E(HARM)=0.000 E(CDIH)=22.105 E(NCS )=0.000 E(NOE )=67.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.005 E(kin)=54.338 temperature=3.039 | | Etotal =73.374 grad(E)=0.212 E(BOND)=44.257 E(ANGL)=42.920 | | E(DIHE)=11.912 E(IMPR)=8.143 E(VDW )=67.981 E(ELEC)=73.921 | | E(HARM)=0.000 E(CDIH)=4.427 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2076.411 E(kin)=8952.944 temperature=500.759 | | Etotal =-11029.355 grad(E)=35.464 E(BOND)=2861.611 E(ANGL)=2433.638 | | E(DIHE)=1964.545 E(IMPR)=189.796 E(VDW )=645.469 E(ELEC)=-19213.902 | | E(HARM)=0.000 E(CDIH)=21.563 E(NCS )=0.000 E(NOE )=67.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=588.607 E(kin)=58.955 temperature=3.297 | | Etotal =582.893 grad(E)=0.659 E(BOND)=90.116 E(ANGL)=54.267 | | E(DIHE)=103.963 E(IMPR)=14.036 E(VDW )=123.840 E(ELEC)=402.072 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=8.881 | | 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 695834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2548.873 E(kin)=8959.347 temperature=501.117 | | Etotal =-11508.220 grad(E)=34.886 E(BOND)=2735.994 E(ANGL)=2403.235 | | E(DIHE)=1933.204 E(IMPR)=190.662 E(VDW )=557.849 E(ELEC)=-19434.829 | | E(HARM)=0.000 E(CDIH)=34.055 E(NCS )=0.000 E(NOE )=71.609 | | 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)=-2655.238 E(kin)=8921.932 temperature=499.024 | | Etotal =-11577.171 grad(E)=34.882 E(BOND)=2778.303 E(ANGL)=2433.803 | | E(DIHE)=1918.523 E(IMPR)=196.596 E(VDW )=511.733 E(ELEC)=-19499.464 | | E(HARM)=0.000 E(CDIH)=22.100 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.766 E(kin)=52.728 temperature=2.949 | | Etotal =82.460 grad(E)=0.300 E(BOND)=41.742 E(ANGL)=43.937 | | E(DIHE)=10.885 E(IMPR)=4.397 E(VDW )=55.204 E(ELEC)=37.902 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=5.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2106.876 E(kin)=8951.312 temperature=500.667 | | Etotal =-11058.188 grad(E)=35.434 E(BOND)=2857.227 E(ANGL)=2433.647 | | E(DIHE)=1962.122 E(IMPR)=190.154 E(VDW )=638.431 E(ELEC)=-19228.932 | | E(HARM)=0.000 E(CDIH)=21.591 E(NCS )=0.000 E(NOE )=67.573 | | 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 950 steps ----------------------- | E(kin)+E(total)=587.451 E(kin)=59.051 temperature=3.303 | | Etotal =580.692 grad(E)=0.658 E(BOND)=90.174 E(ANGL)=53.773 | | E(DIHE)=101.741 E(IMPR)=13.783 E(VDW )=124.826 E(ELEC)=396.604 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=8.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2633.810 E(kin)=9070.555 temperature=507.337 | | Etotal =-11704.365 grad(E)=34.416 E(BOND)=2719.929 E(ANGL)=2397.746 | | E(DIHE)=1921.219 E(IMPR)=182.283 E(VDW )=508.736 E(ELEC)=-19515.057 | | E(HARM)=0.000 E(CDIH)=18.109 E(NCS )=0.000 E(NOE )=62.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2574.977 E(kin)=8951.929 temperature=500.702 | | Etotal =-11526.905 grad(E)=34.919 E(BOND)=2788.943 E(ANGL)=2428.854 | | E(DIHE)=1918.172 E(IMPR)=196.653 E(VDW )=545.748 E(ELEC)=-19493.692 | | E(HARM)=0.000 E(CDIH)=21.012 E(NCS )=0.000 E(NOE )=67.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.815 E(kin)=56.370 temperature=3.153 | | Etotal =62.501 grad(E)=0.257 E(BOND)=46.150 E(ANGL)=44.967 | | E(DIHE)=9.205 E(IMPR)=5.394 E(VDW )=15.581 E(ELEC)=32.990 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=8.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2130.281 E(kin)=8951.342 temperature=500.669 | | Etotal =-11081.624 grad(E)=35.408 E(BOND)=2853.812 E(ANGL)=2433.407 | | E(DIHE)=1959.925 E(IMPR)=190.479 E(VDW )=633.796 E(ELEC)=-19242.170 | | E(HARM)=0.000 E(CDIH)=21.562 E(NCS )=0.000 E(NOE )=67.565 | | 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 1000 steps ----------------------- | E(kin)+E(total)=581.618 E(kin)=58.920 temperature=3.296 | | Etotal =575.304 grad(E)=0.653 E(BOND)=89.737 E(ANGL)=53.377 | | E(DIHE)=99.648 E(IMPR)=13.562 E(VDW )=123.380 E(ELEC)=390.915 | | E(HARM)=0.000 E(CDIH)=5.738 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 700421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2726.756 E(kin)=9033.645 temperature=505.273 | | Etotal =-11760.401 grad(E)=34.524 E(BOND)=2692.943 E(ANGL)=2393.631 | | E(DIHE)=1892.237 E(IMPR)=202.918 E(VDW )=483.556 E(ELEC)=-19545.526 | | E(HARM)=0.000 E(CDIH)=33.954 E(NCS )=0.000 E(NOE )=85.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2690.179 E(kin)=8950.334 temperature=500.613 | | Etotal =-11640.513 grad(E)=34.772 E(BOND)=2776.450 E(ANGL)=2439.672 | | E(DIHE)=1893.910 E(IMPR)=204.029 E(VDW )=535.920 E(ELEC)=-19577.911 | | E(HARM)=0.000 E(CDIH)=20.164 E(NCS )=0.000 E(NOE )=67.252 | | 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)=18.742 E(kin)=46.128 temperature=2.580 | | Etotal =48.301 grad(E)=0.259 E(BOND)=43.170 E(ANGL)=35.502 | | E(DIHE)=18.400 E(IMPR)=12.765 E(VDW )=28.027 E(ELEC)=33.823 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=8.665 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2156.943 E(kin)=8951.294 temperature=500.666 | | Etotal =-11108.237 grad(E)=35.378 E(BOND)=2850.128 E(ANGL)=2433.706 | | E(DIHE)=1956.781 E(IMPR)=191.124 E(VDW )=629.136 E(ELEC)=-19258.157 | | E(HARM)=0.000 E(CDIH)=21.496 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 1050 steps ----------------------- | E(kin)+E(total)=580.004 E(kin)=58.375 temperature=3.265 | | Etotal =574.013 grad(E)=0.654 E(BOND)=89.607 E(ANGL)=52.681 | | E(DIHE)=98.339 E(IMPR)=13.830 E(VDW )=122.350 E(ELEC)=388.206 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=8.854 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2748.644 E(kin)=8937.903 temperature=499.917 | | Etotal =-11686.547 grad(E)=34.851 E(BOND)=2746.747 E(ANGL)=2483.850 | | E(DIHE)=1853.507 E(IMPR)=210.305 E(VDW )=415.182 E(ELEC)=-19482.010 | | E(HARM)=0.000 E(CDIH)=23.952 E(NCS )=0.000 E(NOE )=61.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2765.898 E(kin)=8940.461 temperature=500.061 | | Etotal =-11706.360 grad(E)=34.774 E(BOND)=2773.307 E(ANGL)=2442.109 | | E(DIHE)=1872.547 E(IMPR)=201.537 E(VDW )=511.102 E(ELEC)=-19599.137 | | E(HARM)=0.000 E(CDIH)=22.877 E(NCS )=0.000 E(NOE )=69.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.994 E(kin)=41.047 temperature=2.296 | | Etotal =41.614 grad(E)=0.198 E(BOND)=49.893 E(ANGL)=43.104 | | E(DIHE)=16.274 E(IMPR)=5.688 E(VDW )=70.360 E(ELEC)=60.729 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=12.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2184.623 E(kin)=8950.802 temperature=500.639 | | Etotal =-11135.425 grad(E)=35.350 E(BOND)=2846.637 E(ANGL)=2434.088 | | E(DIHE)=1952.952 E(IMPR)=191.597 E(VDW )=623.770 E(ELEC)=-19273.657 | | E(HARM)=0.000 E(CDIH)=21.558 E(NCS )=0.000 E(NOE )=67.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=580.702 E(kin)=57.745 temperature=3.230 | | Etotal =574.556 grad(E)=0.653 E(BOND)=89.631 E(ANGL)=52.313 | | E(DIHE)=97.729 E(IMPR)=13.738 E(VDW )=122.958 E(ELEC)=386.091 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=9.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2721.111 E(kin)=8918.801 temperature=498.849 | | Etotal =-11639.912 grad(E)=35.011 E(BOND)=2702.132 E(ANGL)=2453.512 | | E(DIHE)=1857.863 E(IMPR)=198.369 E(VDW )=419.445 E(ELEC)=-19372.748 | | E(HARM)=0.000 E(CDIH)=28.824 E(NCS )=0.000 E(NOE )=72.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2818.534 E(kin)=8936.616 temperature=499.845 | | Etotal =-11755.150 grad(E)=34.730 E(BOND)=2760.371 E(ANGL)=2415.180 | | E(DIHE)=1849.976 E(IMPR)=199.372 E(VDW )=396.403 E(ELEC)=-19463.040 | | E(HARM)=0.000 E(CDIH)=21.708 E(NCS )=0.000 E(NOE )=64.880 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.587 E(kin)=57.874 temperature=3.237 | | Etotal =75.655 grad(E)=0.163 E(BOND)=44.720 E(ANGL)=44.032 | | E(DIHE)=11.571 E(IMPR)=5.063 E(VDW )=30.400 E(ELEC)=55.278 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=4.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2212.184 E(kin)=8950.185 temperature=500.604 | | Etotal =-11162.369 grad(E)=35.323 E(BOND)=2842.886 E(ANGL)=2433.265 | | E(DIHE)=1948.475 E(IMPR)=191.935 E(VDW )=613.885 E(ELEC)=-19281.891 | | E(HARM)=0.000 E(CDIH)=21.565 E(NCS )=0.000 E(NOE )=67.510 | | 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 1150 steps ----------------------- | E(kin)+E(total)=582.564 E(kin)=57.823 temperature=3.234 | | Etotal =576.180 grad(E)=0.652 E(BOND)=89.893 E(ANGL)=52.123 | | E(DIHE)=97.890 E(IMPR)=13.571 E(VDW )=129.040 E(ELEC)=379.749 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=8.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2795.341 E(kin)=9002.847 temperature=503.550 | | Etotal =-11798.188 grad(E)=34.729 E(BOND)=2739.137 E(ANGL)=2384.942 | | E(DIHE)=1847.949 E(IMPR)=191.059 E(VDW )=492.041 E(ELEC)=-19545.608 | | E(HARM)=0.000 E(CDIH)=22.112 E(NCS )=0.000 E(NOE )=70.181 | | 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)=-2776.221 E(kin)=8949.795 temperature=500.583 | | Etotal =-11726.016 grad(E)=34.844 E(BOND)=2778.891 E(ANGL)=2443.624 | | E(DIHE)=1866.442 E(IMPR)=197.394 E(VDW )=450.980 E(ELEC)=-19563.145 | | E(HARM)=0.000 E(CDIH)=26.603 E(NCS )=0.000 E(NOE )=73.195 | | 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)=38.382 E(kin)=46.886 temperature=2.622 | | Etotal =54.537 grad(E)=0.166 E(BOND)=50.015 E(ANGL)=44.676 | | E(DIHE)=14.870 E(IMPR)=4.785 E(VDW )=38.624 E(ELEC)=71.427 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=8.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2235.686 E(kin)=8950.169 temperature=500.604 | | Etotal =-11185.855 grad(E)=35.303 E(BOND)=2840.219 E(ANGL)=2433.697 | | E(DIHE)=1945.057 E(IMPR)=192.163 E(VDW )=607.097 E(ELEC)=-19293.610 | | E(HARM)=0.000 E(CDIH)=21.775 E(NCS )=0.000 E(NOE )=67.747 | | 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 1200 steps ----------------------- | E(kin)+E(total)=581.382 E(kin)=57.409 temperature=3.211 | | Etotal =575.291 grad(E)=0.646 E(BOND)=89.509 E(ANGL)=51.875 | | E(DIHE)=97.268 E(IMPR)=13.365 E(VDW )=130.688 E(ELEC)=376.260 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=8.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2732.853 E(kin)=8926.655 temperature=499.288 | | Etotal =-11659.507 grad(E)=34.640 E(BOND)=2748.648 E(ANGL)=2441.010 | | E(DIHE)=1848.129 E(IMPR)=184.486 E(VDW )=420.126 E(ELEC)=-19393.929 | | E(HARM)=0.000 E(CDIH)=21.681 E(NCS )=0.000 E(NOE )=70.342 | | 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)=-2772.912 E(kin)=8929.178 temperature=499.429 | | Etotal =-11702.090 grad(E)=34.826 E(BOND)=2781.215 E(ANGL)=2398.657 | | E(DIHE)=1858.640 E(IMPR)=193.315 E(VDW )=475.575 E(ELEC)=-19492.474 | | E(HARM)=0.000 E(CDIH)=21.108 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.069 E(kin)=59.753 temperature=3.342 | | Etotal =66.214 grad(E)=0.189 E(BOND)=44.728 E(ANGL)=43.087 | | E(DIHE)=10.216 E(IMPR)=7.966 E(VDW )=26.826 E(ELEC)=51.142 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=12.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2257.175 E(kin)=8949.329 temperature=500.557 | | Etotal =-11206.504 grad(E)=35.284 E(BOND)=2837.859 E(ANGL)=2432.295 | | E(DIHE)=1941.600 E(IMPR)=192.209 E(VDW )=601.836 E(ELEC)=-19301.564 | | E(HARM)=0.000 E(CDIH)=21.748 E(NCS )=0.000 E(NOE )=67.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=579.332 E(kin)=57.651 temperature=3.225 | | Etotal =572.827 grad(E)=0.641 E(BOND)=88.911 E(ANGL)=52.008 | | E(DIHE)=96.818 E(IMPR)=13.194 E(VDW )=130.726 E(ELEC)=370.853 | | E(HARM)=0.000 E(CDIH)=5.798 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 705207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2763.901 E(kin)=8957.514 temperature=501.014 | | Etotal =-11721.414 grad(E)=34.883 E(BOND)=2767.610 E(ANGL)=2453.965 | | E(DIHE)=1856.140 E(IMPR)=190.124 E(VDW )=388.491 E(ELEC)=-19460.153 | | E(HARM)=0.000 E(CDIH)=20.818 E(NCS )=0.000 E(NOE )=61.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2729.660 E(kin)=8944.372 temperature=500.279 | | Etotal =-11674.032 grad(E)=34.874 E(BOND)=2783.475 E(ANGL)=2424.965 | | E(DIHE)=1850.936 E(IMPR)=189.344 E(VDW )=417.041 E(ELEC)=-19430.325 | | E(HARM)=0.000 E(CDIH)=21.115 E(NCS )=0.000 E(NOE )=69.416 | | 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)=14.371 E(kin)=39.802 temperature=2.226 | | Etotal =42.584 grad(E)=0.225 E(BOND)=49.863 E(ANGL)=31.302 | | E(DIHE)=5.347 E(IMPR)=6.787 E(VDW )=48.510 E(ELEC)=60.186 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=9.426 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2275.347 E(kin)=8949.139 temperature=500.546 | | Etotal =-11224.486 grad(E)=35.268 E(BOND)=2835.768 E(ANGL)=2432.014 | | E(DIHE)=1938.113 E(IMPR)=192.099 E(VDW )=594.729 E(ELEC)=-19306.516 | | E(HARM)=0.000 E(CDIH)=21.724 E(NCS )=0.000 E(NOE )=67.585 | | 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 1300 steps ----------------------- | E(kin)+E(total)=575.309 E(kin)=57.076 temperature=3.192 | | Etotal =568.915 grad(E)=0.635 E(BOND)=88.352 E(ANGL)=51.385 | | E(DIHE)=96.531 E(IMPR)=13.018 E(VDW )=133.362 E(ELEC)=364.685 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=9.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2720.983 E(kin)=8967.750 temperature=501.587 | | Etotal =-11688.733 grad(E)=34.779 E(BOND)=2728.759 E(ANGL)=2465.276 | | E(DIHE)=1858.377 E(IMPR)=189.381 E(VDW )=377.856 E(ELEC)=-19383.858 | | E(HARM)=0.000 E(CDIH)=19.216 E(NCS )=0.000 E(NOE )=56.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2750.820 E(kin)=8934.536 temperature=499.729 | | Etotal =-11685.357 grad(E)=34.936 E(BOND)=2774.772 E(ANGL)=2406.735 | | E(DIHE)=1856.765 E(IMPR)=187.374 E(VDW )=452.506 E(ELEC)=-19453.243 | | E(HARM)=0.000 E(CDIH)=19.844 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 50 steps ----------------------- | E(kin)+E(total)=18.967 E(kin)=42.464 temperature=2.375 | | Etotal =44.580 grad(E)=0.170 E(BOND)=46.052 E(ANGL)=31.901 | | E(DIHE)=5.612 E(IMPR)=3.332 E(VDW )=45.998 E(ELEC)=59.659 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2292.957 E(kin)=8948.598 temperature=500.516 | | Etotal =-11241.555 grad(E)=35.256 E(BOND)=2833.509 E(ANGL)=2431.077 | | E(DIHE)=1935.100 E(IMPR)=191.924 E(VDW )=589.461 E(ELEC)=-19311.951 | | E(HARM)=0.000 E(CDIH)=21.654 E(NCS )=0.000 E(NOE )=67.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=571.663 E(kin)=56.669 temperature=3.170 | | Etotal =565.089 grad(E)=0.627 E(BOND)=87.910 E(ANGL)=51.021 | | E(DIHE)=95.970 E(IMPR)=12.821 E(VDW )=133.890 E(ELEC)=359.122 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=9.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2676.499 E(kin)=8821.199 temperature=493.390 | | Etotal =-11497.698 grad(E)=35.262 E(BOND)=2799.360 E(ANGL)=2519.237 | | E(DIHE)=1851.001 E(IMPR)=205.764 E(VDW )=308.128 E(ELEC)=-19275.390 | | E(HARM)=0.000 E(CDIH)=20.950 E(NCS )=0.000 E(NOE )=73.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2740.550 E(kin)=8930.783 temperature=499.519 | | Etotal =-11671.333 grad(E)=34.975 E(BOND)=2772.079 E(ANGL)=2441.098 | | E(DIHE)=1846.785 E(IMPR)=200.540 E(VDW )=303.664 E(ELEC)=-19323.409 | | E(HARM)=0.000 E(CDIH)=20.985 E(NCS )=0.000 E(NOE )=66.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.210 E(kin)=53.007 temperature=2.965 | | Etotal =64.835 grad(E)=0.136 E(BOND)=50.489 E(ANGL)=36.587 | | E(DIHE)=8.262 E(IMPR)=5.933 E(VDW )=41.096 E(ELEC)=46.221 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=10.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2308.943 E(kin)=8947.962 temperature=500.480 | | Etotal =-11256.904 grad(E)=35.246 E(BOND)=2831.315 E(ANGL)=2431.435 | | E(DIHE)=1931.946 E(IMPR)=192.231 E(VDW )=579.254 E(ELEC)=-19312.360 | | E(HARM)=0.000 E(CDIH)=21.630 E(NCS )=0.000 E(NOE )=67.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=567.511 E(kin)=56.639 temperature=3.168 | | Etotal =560.742 grad(E)=0.619 E(BOND)=87.597 E(ANGL)=50.611 | | E(DIHE)=95.668 E(IMPR)=12.741 E(VDW )=141.984 E(ELEC)=352.766 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=9.161 | | 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 707041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2598.988 E(kin)=9000.451 temperature=503.416 | | Etotal =-11599.439 grad(E)=35.269 E(BOND)=2774.947 E(ANGL)=2509.767 | | E(DIHE)=1858.049 E(IMPR)=203.905 E(VDW )=423.161 E(ELEC)=-19452.609 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=66.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2636.831 E(kin)=8934.348 temperature=499.719 | | Etotal =-11571.179 grad(E)=35.135 E(BOND)=2795.890 E(ANGL)=2417.333 | | E(DIHE)=1856.640 E(IMPR)=203.061 E(VDW )=387.332 E(ELEC)=-19326.567 | | E(HARM)=0.000 E(CDIH)=23.355 E(NCS )=0.000 E(NOE )=71.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.214 E(kin)=53.241 temperature=2.978 | | Etotal =55.962 grad(E)=0.280 E(BOND)=47.870 E(ANGL)=40.623 | | E(DIHE)=14.248 E(IMPR)=5.707 E(VDW )=57.041 E(ELEC)=64.600 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=7.683 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2320.249 E(kin)=8947.492 temperature=500.454 | | Etotal =-11267.741 grad(E)=35.242 E(BOND)=2830.093 E(ANGL)=2430.949 | | E(DIHE)=1929.350 E(IMPR)=192.605 E(VDW )=572.636 E(ELEC)=-19312.850 | | E(HARM)=0.000 E(CDIH)=21.690 E(NCS )=0.000 E(NOE )=67.786 | | 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 1450 steps ----------------------- | E(kin)+E(total)=560.859 E(kin)=56.580 temperature=3.165 | | Etotal =554.063 grad(E)=0.611 E(BOND)=86.772 E(ANGL)=50.365 | | E(DIHE)=95.040 E(IMPR)=12.719 E(VDW )=144.232 E(ELEC)=346.848 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=9.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2601.580 E(kin)=8796.664 temperature=492.018 | | Etotal =-11398.244 grad(E)=35.389 E(BOND)=2780.524 E(ANGL)=2575.518 | | E(DIHE)=1873.110 E(IMPR)=231.272 E(VDW )=484.387 E(ELEC)=-19422.617 | | E(HARM)=0.000 E(CDIH)=16.569 E(NCS )=0.000 E(NOE )=62.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2686.084 E(kin)=8934.864 temperature=499.747 | | Etotal =-11620.948 grad(E)=35.124 E(BOND)=2793.292 E(ANGL)=2441.206 | | E(DIHE)=1859.367 E(IMPR)=201.862 E(VDW )=396.580 E(ELEC)=-19403.936 | | E(HARM)=0.000 E(CDIH)=21.427 E(NCS )=0.000 E(NOE )=69.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.048 E(kin)=66.844 temperature=3.739 | | Etotal =82.528 grad(E)=0.334 E(BOND)=57.340 E(ANGL)=50.546 | | E(DIHE)=8.683 E(IMPR)=8.670 E(VDW )=52.264 E(ELEC)=34.884 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=4.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2332.444 E(kin)=8947.071 temperature=500.430 | | Etotal =-11279.515 grad(E)=35.238 E(BOND)=2828.866 E(ANGL)=2431.291 | | E(DIHE)=1927.017 E(IMPR)=192.913 E(VDW )=566.768 E(ELEC)=-19315.886 | | E(HARM)=0.000 E(CDIH)=21.681 E(NCS )=0.000 E(NOE )=67.835 | | 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 1500 steps ----------------------- | E(kin)+E(total)=555.389 E(kin)=56.997 temperature=3.188 | | Etotal =548.635 grad(E)=0.604 E(BOND)=86.207 E(ANGL)=50.405 | | E(DIHE)=94.297 E(IMPR)=12.714 E(VDW )=145.600 E(ELEC)=341.469 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=9.031 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2671.703 E(kin)=8946.154 temperature=500.379 | | Etotal =-11617.857 grad(E)=35.040 E(BOND)=2793.397 E(ANGL)=2406.815 | | E(DIHE)=1873.175 E(IMPR)=190.509 E(VDW )=289.339 E(ELEC)=-19263.181 | | E(HARM)=0.000 E(CDIH)=21.231 E(NCS )=0.000 E(NOE )=70.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2635.241 E(kin)=8951.677 temperature=500.688 | | Etotal =-11586.918 grad(E)=35.155 E(BOND)=2799.924 E(ANGL)=2449.673 | | E(DIHE)=1867.256 E(IMPR)=197.967 E(VDW )=388.672 E(ELEC)=-19371.404 | | E(HARM)=0.000 E(CDIH)=19.727 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.728 E(kin)=68.887 temperature=3.853 | | Etotal =97.850 grad(E)=0.259 E(BOND)=57.904 E(ANGL)=54.438 | | E(DIHE)=7.972 E(IMPR)=8.889 E(VDW )=65.874 E(ELEC)=64.193 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=7.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2342.211 E(kin)=8947.220 temperature=500.439 | | Etotal =-11289.431 grad(E)=35.236 E(BOND)=2827.933 E(ANGL)=2431.884 | | E(DIHE)=1925.089 E(IMPR)=193.076 E(VDW )=561.023 E(ELEC)=-19317.677 | | E(HARM)=0.000 E(CDIH)=21.618 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=549.153 E(kin)=57.425 temperature=3.212 | | Etotal =542.724 grad(E)=0.596 E(BOND)=85.593 E(ANGL)=50.644 | | E(DIHE)=93.373 E(IMPR)=12.640 E(VDW )=147.124 E(ELEC)=336.257 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=9.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2572.344 E(kin)=8888.631 temperature=497.162 | | Etotal =-11460.975 grad(E)=35.506 E(BOND)=2925.536 E(ANGL)=2466.862 | | E(DIHE)=1846.350 E(IMPR)=198.488 E(VDW )=389.693 E(ELEC)=-19369.112 | | E(HARM)=0.000 E(CDIH)=16.649 E(NCS )=0.000 E(NOE )=64.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2606.678 E(kin)=8927.314 temperature=499.325 | | Etotal =-11533.992 grad(E)=35.257 E(BOND)=2811.112 E(ANGL)=2425.107 | | E(DIHE)=1869.557 E(IMPR)=200.125 E(VDW )=382.516 E(ELEC)=-19306.338 | | E(HARM)=0.000 E(CDIH)=18.234 E(NCS )=0.000 E(NOE )=65.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.789 E(kin)=41.581 temperature=2.326 | | Etotal =49.529 grad(E)=0.283 E(BOND)=46.944 E(ANGL)=38.784 | | E(DIHE)=8.425 E(IMPR)=3.337 E(VDW )=47.153 E(ELEC)=52.033 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=4.624 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2350.476 E(kin)=8946.598 temperature=500.404 | | Etotal =-11297.074 grad(E)=35.236 E(BOND)=2827.407 E(ANGL)=2431.672 | | E(DIHE)=1923.354 E(IMPR)=193.297 E(VDW )=555.444 E(ELEC)=-19317.323 | | E(HARM)=0.000 E(CDIH)=21.512 E(NCS )=0.000 E(NOE )=67.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=542.490 E(kin)=57.101 temperature=3.194 | | Etotal =535.940 grad(E)=0.589 E(BOND)=84.704 E(ANGL)=50.330 | | E(DIHE)=92.421 E(IMPR)=12.515 E(VDW )=148.335 E(ELEC)=331.095 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=8.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2737.281 E(kin)=9000.866 temperature=503.439 | | Etotal =-11738.147 grad(E)=34.557 E(BOND)=2814.314 E(ANGL)=2388.736 | | E(DIHE)=1843.328 E(IMPR)=193.433 E(VDW )=363.160 E(ELEC)=-19432.273 | | E(HARM)=0.000 E(CDIH)=32.063 E(NCS )=0.000 E(NOE )=59.093 | | 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)=-2680.116 E(kin)=8958.926 temperature=501.093 | | Etotal =-11639.041 grad(E)=35.198 E(BOND)=2803.747 E(ANGL)=2418.900 | | E(DIHE)=1854.800 E(IMPR)=198.856 E(VDW )=330.197 E(ELEC)=-19333.124 | | E(HARM)=0.000 E(CDIH)=20.555 E(NCS )=0.000 E(NOE )=67.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.502 E(kin)=52.389 temperature=2.930 | | Etotal =71.480 grad(E)=0.314 E(BOND)=53.273 E(ANGL)=42.261 | | E(DIHE)=8.721 E(IMPR)=7.221 E(VDW )=38.606 E(ELEC)=35.756 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=9.501 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2360.465 E(kin)=8946.971 temperature=500.425 | | Etotal =-11307.436 grad(E)=35.235 E(BOND)=2826.690 E(ANGL)=2431.285 | | E(DIHE)=1921.276 E(IMPR)=193.465 E(VDW )=548.619 E(ELEC)=-19317.802 | | E(HARM)=0.000 E(CDIH)=21.483 E(NCS )=0.000 E(NOE )=67.547 | | 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 1650 steps ----------------------- | E(kin)+E(total)=537.295 E(kin)=57.003 temperature=3.188 | | Etotal =531.149 grad(E)=0.582 E(BOND)=84.022 E(ANGL)=50.152 | | E(DIHE)=91.778 E(IMPR)=12.425 E(VDW )=151.237 E(ELEC)=326.111 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2573.421 E(kin)=8966.005 temperature=501.489 | | Etotal =-11539.426 grad(E)=35.059 E(BOND)=2858.755 E(ANGL)=2410.826 | | E(DIHE)=1851.269 E(IMPR)=191.149 E(VDW )=437.731 E(ELEC)=-19379.226 | | E(HARM)=0.000 E(CDIH)=17.821 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2691.287 E(kin)=8920.754 temperature=498.958 | | Etotal =-11612.041 grad(E)=35.173 E(BOND)=2810.617 E(ANGL)=2405.290 | | E(DIHE)=1844.993 E(IMPR)=192.904 E(VDW )=369.270 E(ELEC)=-19320.598 | | E(HARM)=0.000 E(CDIH)=19.829 E(NCS )=0.000 E(NOE )=65.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.639 E(kin)=48.849 temperature=2.732 | | Etotal =85.583 grad(E)=0.241 E(BOND)=53.884 E(ANGL)=28.322 | | E(DIHE)=12.353 E(IMPR)=5.413 E(VDW )=49.476 E(ELEC)=89.842 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=2.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2370.195 E(kin)=8946.200 temperature=500.382 | | Etotal =-11316.395 grad(E)=35.233 E(BOND)=2826.217 E(ANGL)=2430.520 | | E(DIHE)=1919.033 E(IMPR)=193.449 E(VDW )=543.344 E(ELEC)=-19317.884 | | E(HARM)=0.000 E(CDIH)=21.435 E(NCS )=0.000 E(NOE )=67.491 | | 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 1700 steps ----------------------- | E(kin)+E(total)=532.386 E(kin)=56.953 temperature=3.186 | | Etotal =526.009 grad(E)=0.575 E(BOND)=83.336 E(ANGL)=49.841 | | E(DIHE)=91.357 E(IMPR)=12.276 E(VDW )=152.283 E(ELEC)=321.649 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=8.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2779.960 E(kin)=8840.889 temperature=494.491 | | Etotal =-11620.849 grad(E)=35.100 E(BOND)=2875.122 E(ANGL)=2431.379 | | E(DIHE)=1843.439 E(IMPR)=195.109 E(VDW )=342.910 E(ELEC)=-19420.094 | | E(HARM)=0.000 E(CDIH)=18.611 E(NCS )=0.000 E(NOE )=92.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2658.832 E(kin)=8961.304 temperature=501.226 | | Etotal =-11620.136 grad(E)=35.211 E(BOND)=2818.632 E(ANGL)=2426.099 | | E(DIHE)=1857.922 E(IMPR)=188.156 E(VDW )=353.024 E(ELEC)=-19354.330 | | E(HARM)=0.000 E(CDIH)=21.647 E(NCS )=0.000 E(NOE )=68.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.873 E(kin)=60.647 temperature=3.392 | | Etotal =115.354 grad(E)=0.260 E(BOND)=51.212 E(ANGL)=45.539 | | E(DIHE)=10.096 E(IMPR)=3.941 E(VDW )=58.342 E(ELEC)=39.390 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=10.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2378.442 E(kin)=8946.632 temperature=500.406 | | Etotal =-11325.074 grad(E)=35.233 E(BOND)=2826.001 E(ANGL)=2430.394 | | E(DIHE)=1917.287 E(IMPR)=193.297 E(VDW )=537.906 E(ELEC)=-19318.925 | | E(HARM)=0.000 E(CDIH)=21.441 E(NCS )=0.000 E(NOE )=67.526 | | 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 1750 steps ----------------------- | E(kin)+E(total)=527.200 E(kin)=57.117 temperature=3.195 | | Etotal =521.269 grad(E)=0.569 E(BOND)=82.601 E(ANGL)=49.729 | | E(DIHE)=90.632 E(IMPR)=12.150 E(VDW )=153.721 E(ELEC)=317.148 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=8.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2656.237 E(kin)=9053.408 temperature=506.378 | | Etotal =-11709.645 grad(E)=35.083 E(BOND)=2743.160 E(ANGL)=2397.630 | | E(DIHE)=1873.892 E(IMPR)=210.430 E(VDW )=344.022 E(ELEC)=-19385.077 | | E(HARM)=0.000 E(CDIH)=45.129 E(NCS )=0.000 E(NOE )=61.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.118 E(kin)=8930.384 temperature=499.497 | | Etotal =-11633.501 grad(E)=35.157 E(BOND)=2800.109 E(ANGL)=2457.216 | | E(DIHE)=1863.176 E(IMPR)=192.998 E(VDW )=340.012 E(ELEC)=-19379.952 | | E(HARM)=0.000 E(CDIH)=23.081 E(NCS )=0.000 E(NOE )=69.860 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.017 E(kin)=47.057 temperature=2.632 | | Etotal =51.416 grad(E)=0.156 E(BOND)=42.676 E(ANGL)=49.357 | | E(DIHE)=9.927 E(IMPR)=7.085 E(VDW )=15.004 E(ELEC)=45.020 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=8.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2387.461 E(kin)=8946.180 temperature=500.380 | | Etotal =-11333.641 grad(E)=35.230 E(BOND)=2825.281 E(ANGL)=2431.139 | | E(DIHE)=1915.784 E(IMPR)=193.289 E(VDW )=532.409 E(ELEC)=-19320.620 | | E(HARM)=0.000 E(CDIH)=21.486 E(NCS )=0.000 E(NOE )=67.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=522.589 E(kin)=56.924 temperature=3.184 | | Etotal =516.542 grad(E)=0.561 E(BOND)=81.867 E(ANGL)=49.913 | | E(DIHE)=89.821 E(IMPR)=12.038 E(VDW )=155.040 E(ELEC)=312.963 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=8.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2696.350 E(kin)=9002.948 temperature=503.556 | | Etotal =-11699.297 grad(E)=34.978 E(BOND)=2793.514 E(ANGL)=2393.386 | | E(DIHE)=1836.089 E(IMPR)=183.897 E(VDW )=362.712 E(ELEC)=-19336.092 | | E(HARM)=0.000 E(CDIH)=16.612 E(NCS )=0.000 E(NOE )=50.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2678.691 E(kin)=8942.357 temperature=500.167 | | Etotal =-11621.048 grad(E)=35.213 E(BOND)=2822.760 E(ANGL)=2445.259 | | E(DIHE)=1851.302 E(IMPR)=197.267 E(VDW )=398.474 E(ELEC)=-19425.493 | | E(HARM)=0.000 E(CDIH)=24.855 E(NCS )=0.000 E(NOE )=64.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.774 E(kin)=53.723 temperature=3.005 | | Etotal =56.430 grad(E)=0.290 E(BOND)=45.125 E(ANGL)=34.907 | | E(DIHE)=13.563 E(IMPR)=6.639 E(VDW )=29.428 E(ELEC)=36.177 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=8.269 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2395.332 E(kin)=8946.077 temperature=500.375 | | Etotal =-11341.409 grad(E)=35.230 E(BOND)=2825.213 E(ANGL)=2431.521 | | E(DIHE)=1914.041 E(IMPR)=193.397 E(VDW )=528.789 E(ELEC)=-19323.455 | | E(HARM)=0.000 E(CDIH)=21.577 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=517.653 E(kin)=56.844 temperature=3.179 | | Etotal =511.725 grad(E)=0.556 E(BOND)=81.094 E(ANGL)=49.620 | | E(DIHE)=89.242 E(IMPR)=11.942 E(VDW )=154.541 E(ELEC)=309.230 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=8.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2786.481 E(kin)=8964.708 temperature=501.417 | | Etotal =-11751.190 grad(E)=34.981 E(BOND)=2792.282 E(ANGL)=2368.381 | | E(DIHE)=1838.412 E(IMPR)=187.380 E(VDW )=449.334 E(ELEC)=-19478.237 | | E(HARM)=0.000 E(CDIH)=16.338 E(NCS )=0.000 E(NOE )=74.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2737.391 E(kin)=8949.313 temperature=500.556 | | Etotal =-11686.704 grad(E)=35.219 E(BOND)=2807.930 E(ANGL)=2387.613 | | E(DIHE)=1833.584 E(IMPR)=191.530 E(VDW )=408.775 E(ELEC)=-19403.294 | | E(HARM)=0.000 E(CDIH)=23.936 E(NCS )=0.000 E(NOE )=63.222 | | 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)=19.212 E(kin)=35.353 temperature=1.977 | | Etotal =40.597 grad(E)=0.214 E(BOND)=43.315 E(ANGL)=30.710 | | E(DIHE)=10.204 E(IMPR)=7.587 E(VDW )=25.974 E(ELEC)=47.470 | | E(HARM)=0.000 E(CDIH)=6.426 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2404.333 E(kin)=8946.162 temperature=500.379 | | Etotal =-11350.496 grad(E)=35.230 E(BOND)=2824.759 E(ANGL)=2430.365 | | E(DIHE)=1911.924 E(IMPR)=193.347 E(VDW )=525.631 E(ELEC)=-19325.556 | | E(HARM)=0.000 E(CDIH)=21.639 E(NCS )=0.000 E(NOE )=67.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=513.732 E(kin)=56.386 temperature=3.154 | | Etotal =508.006 grad(E)=0.550 E(BOND)=80.375 E(ANGL)=49.715 | | E(DIHE)=89.012 E(IMPR)=11.851 E(VDW )=153.757 E(ELEC)=305.499 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=8.950 | | 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 706026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2674.145 E(kin)=8929.957 temperature=499.473 | | Etotal =-11604.102 grad(E)=35.356 E(BOND)=2756.155 E(ANGL)=2423.961 | | E(DIHE)=1835.597 E(IMPR)=182.947 E(VDW )=392.867 E(ELEC)=-19292.303 | | E(HARM)=0.000 E(CDIH)=25.905 E(NCS )=0.000 E(NOE )=70.768 | | 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)=-2725.884 E(kin)=8926.101 temperature=499.257 | | Etotal =-11651.985 grad(E)=35.214 E(BOND)=2811.966 E(ANGL)=2420.422 | | E(DIHE)=1835.594 E(IMPR)=183.400 E(VDW )=461.369 E(ELEC)=-19456.937 | | E(HARM)=0.000 E(CDIH)=20.599 E(NCS )=0.000 E(NOE )=71.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.464 E(kin)=51.568 temperature=2.884 | | Etotal =56.078 grad(E)=0.227 E(BOND)=48.752 E(ANGL)=36.514 | | E(DIHE)=6.562 E(IMPR)=4.786 E(VDW )=69.051 E(ELEC)=88.864 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=5.458 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2412.578 E(kin)=8945.648 temperature=500.351 | | Etotal =-11358.226 grad(E)=35.229 E(BOND)=2824.430 E(ANGL)=2430.110 | | E(DIHE)=1909.966 E(IMPR)=193.092 E(VDW )=523.983 E(ELEC)=-19328.924 | | E(HARM)=0.000 E(CDIH)=21.613 E(NCS )=0.000 E(NOE )=67.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=509.670 E(kin)=56.356 temperature=3.152 | | Etotal =503.790 grad(E)=0.544 E(BOND)=79.747 E(ANGL)=49.446 | | E(DIHE)=88.694 E(IMPR)=11.829 E(VDW )=152.514 E(ELEC)=302.606 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=8.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2748.459 E(kin)=8921.040 temperature=498.974 | | Etotal =-11669.498 grad(E)=35.448 E(BOND)=2768.190 E(ANGL)=2420.141 | | E(DIHE)=1840.026 E(IMPR)=196.232 E(VDW )=386.526 E(ELEC)=-19360.164 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=61.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.649 E(kin)=8948.721 temperature=500.523 | | Etotal =-11649.370 grad(E)=35.250 E(BOND)=2817.171 E(ANGL)=2385.352 | | E(DIHE)=1838.095 E(IMPR)=183.591 E(VDW )=402.215 E(ELEC)=-19360.592 | | E(HARM)=0.000 E(CDIH)=20.575 E(NCS )=0.000 E(NOE )=64.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.947 E(kin)=47.268 temperature=2.644 | | Etotal =53.896 grad(E)=0.347 E(BOND)=49.952 E(ANGL)=38.701 | | E(DIHE)=6.255 E(IMPR)=5.753 E(VDW )=21.203 E(ELEC)=40.905 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=6.487 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2419.780 E(kin)=8945.725 temperature=500.355 | | Etotal =-11365.505 grad(E)=35.230 E(BOND)=2824.249 E(ANGL)=2428.991 | | E(DIHE)=1908.170 E(IMPR)=192.855 E(VDW )=520.939 E(ELEC)=-19329.716 | | E(HARM)=0.000 E(CDIH)=21.587 E(NCS )=0.000 E(NOE )=67.421 | | 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 2000 steps ----------------------- | E(kin)+E(total)=505.273 E(kin)=56.149 temperature=3.141 | | Etotal =499.598 grad(E)=0.540 E(BOND)=79.147 E(ANGL)=49.700 | | E(DIHE)=88.300 E(IMPR)=11.809 E(VDW )=151.828 E(ELEC)=298.910 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=8.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5998 SELRPN: 0 atoms have been selected out of 5998 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.03381 -0.01188 0.04309 ang. mom. [amu A/ps] :-324108.95233 178466.63008 195730.68983 kin. ener. [Kcal/mol] : 1.12575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/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 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 705370 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)=-1474.891 E(kin)=8875.446 temperature=496.424 | | Etotal =-10350.337 grad(E)=34.973 E(BOND)=2718.621 E(ANGL)=2483.694 | | E(DIHE)=3066.709 E(IMPR)=274.725 E(VDW )=386.526 E(ELEC)=-19360.164 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=61.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1568.315 E(kin)=8938.545 temperature=499.953 | | Etotal =-10506.860 grad(E)=35.705 E(BOND)=2802.529 E(ANGL)=2432.538 | | E(DIHE)=2921.838 E(IMPR)=222.415 E(VDW )=399.956 E(ELEC)=-19379.634 | | E(HARM)=0.000 E(CDIH)=15.393 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)=-1454.893 E(kin)=8954.653 temperature=500.854 | | Etotal =-10409.547 grad(E)=35.888 E(BOND)=2843.021 E(ANGL)=2446.424 | | E(DIHE)=2941.807 E(IMPR)=236.782 E(VDW )=334.904 E(ELEC)=-19306.246 | | E(HARM)=0.000 E(CDIH)=22.057 E(NCS )=0.000 E(NOE )=71.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.201 E(kin)=83.983 temperature=4.697 | | Etotal =114.180 grad(E)=0.606 E(BOND)=58.800 E(ANGL)=57.520 | | E(DIHE)=41.028 E(IMPR)=16.038 E(VDW )=25.122 E(ELEC)=58.207 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=9.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1516.606 E(kin)=8930.081 temperature=499.480 | | Etotal =-10446.687 grad(E)=36.050 E(BOND)=2845.455 E(ANGL)=2504.624 | | E(DIHE)=2928.663 E(IMPR)=233.768 E(VDW )=468.016 E(ELEC)=-19534.485 | | E(HARM)=0.000 E(CDIH)=23.509 E(NCS )=0.000 E(NOE )=83.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1507.911 E(kin)=8934.013 temperature=499.700 | | Etotal =-10441.924 grad(E)=35.807 E(BOND)=2846.270 E(ANGL)=2478.799 | | E(DIHE)=2932.547 E(IMPR)=231.746 E(VDW )=424.196 E(ELEC)=-19448.326 | | E(HARM)=0.000 E(CDIH)=20.191 E(NCS )=0.000 E(NOE )=72.654 | | 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)=28.103 E(kin)=56.176 temperature=3.142 | | Etotal =60.293 grad(E)=0.392 E(BOND)=44.914 E(ANGL)=50.654 | | E(DIHE)=13.128 E(IMPR)=6.804 E(VDW )=27.194 E(ELEC)=47.348 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1481.402 E(kin)=8944.333 temperature=500.277 | | Etotal =-10425.735 grad(E)=35.848 E(BOND)=2844.645 E(ANGL)=2462.611 | | E(DIHE)=2937.177 E(IMPR)=234.264 E(VDW )=379.550 E(ELEC)=-19377.286 | | E(HARM)=0.000 E(CDIH)=21.124 E(NCS )=0.000 E(NOE )=72.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=56.773 E(kin)=72.187 temperature=4.038 | | Etotal =92.726 grad(E)=0.512 E(BOND)=52.345 E(ANGL)=56.562 | | E(DIHE)=30.810 E(IMPR)=12.574 E(VDW )=51.755 E(ELEC)=88.666 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=8.522 | | 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 706321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1441.961 E(kin)=8940.240 temperature=500.048 | | Etotal =-10382.201 grad(E)=35.872 E(BOND)=2853.037 E(ANGL)=2413.744 | | E(DIHE)=2897.687 E(IMPR)=221.550 E(VDW )=340.350 E(ELEC)=-19192.623 | | E(HARM)=0.000 E(CDIH)=14.890 E(NCS )=0.000 E(NOE )=69.164 | | 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)=-1453.601 E(kin)=8930.693 temperature=499.514 | | Etotal =-10384.293 grad(E)=35.800 E(BOND)=2847.343 E(ANGL)=2471.477 | | E(DIHE)=2913.351 E(IMPR)=231.145 E(VDW )=407.723 E(ELEC)=-19352.128 | | E(HARM)=0.000 E(CDIH)=23.077 E(NCS )=0.000 E(NOE )=73.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.983 E(kin)=43.385 temperature=2.427 | | Etotal =54.698 grad(E)=0.278 E(BOND)=56.234 E(ANGL)=39.296 | | E(DIHE)=11.051 E(IMPR)=8.808 E(VDW )=77.097 E(ELEC)=127.937 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=11.083 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1472.135 E(kin)=8939.786 temperature=500.023 | | Etotal =-10411.921 grad(E)=35.832 E(BOND)=2845.545 E(ANGL)=2465.567 | | E(DIHE)=2929.235 E(IMPR)=233.224 E(VDW )=388.941 E(ELEC)=-19368.900 | | E(HARM)=0.000 E(CDIH)=21.775 E(NCS )=0.000 E(NOE )=72.692 | | 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 150 steps ----------------------- | E(kin)+E(total)=53.418 E(kin)=64.364 temperature=3.600 | | Etotal =84.327 grad(E)=0.448 E(BOND)=53.687 E(ANGL)=51.624 | | E(DIHE)=28.279 E(IMPR)=11.551 E(VDW )=62.797 E(ELEC)=104.104 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=9.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1452.476 E(kin)=8846.897 temperature=494.827 | | Etotal =-10299.373 grad(E)=36.299 E(BOND)=2835.414 E(ANGL)=2551.166 | | E(DIHE)=2922.939 E(IMPR)=233.536 E(VDW )=436.849 E(ELEC)=-19364.029 | | E(HARM)=0.000 E(CDIH)=24.057 E(NCS )=0.000 E(NOE )=60.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1395.840 E(kin)=8939.913 temperature=500.030 | | Etotal =-10335.754 grad(E)=35.885 E(BOND)=2858.787 E(ANGL)=2473.699 | | E(DIHE)=2924.995 E(IMPR)=227.118 E(VDW )=392.382 E(ELEC)=-19308.742 | | E(HARM)=0.000 E(CDIH)=25.526 E(NCS )=0.000 E(NOE )=70.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.144 E(kin)=53.544 temperature=2.995 | | Etotal =65.014 grad(E)=0.284 E(BOND)=52.850 E(ANGL)=37.651 | | E(DIHE)=16.994 E(IMPR)=14.179 E(VDW )=29.124 E(ELEC)=64.728 | | E(HARM)=0.000 E(CDIH)=5.947 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)=-1453.061 E(kin)=8939.818 temperature=500.025 | | Etotal =-10392.879 grad(E)=35.845 E(BOND)=2848.855 E(ANGL)=2467.600 | | E(DIHE)=2928.175 E(IMPR)=231.698 E(VDW )=389.801 E(ELEC)=-19353.861 | | E(HARM)=0.000 E(CDIH)=22.713 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=60.286 E(kin)=61.837 temperature=3.459 | | Etotal =86.474 grad(E)=0.414 E(BOND)=53.786 E(ANGL)=48.637 | | E(DIHE)=25.987 E(IMPR)=12.542 E(VDW )=56.319 E(ELEC)=99.269 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=9.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.04482 0.05330 -0.03465 ang. mom. [amu A/ps] : -51162.25285 294745.81300 -18455.93515 kin. ener. [Kcal/mol] : 2.16843 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1580.768 E(kin)=8612.495 temperature=481.717 | | Etotal =-10193.263 grad(E)=35.810 E(BOND)=2781.861 E(ANGL)=2617.415 | | E(DIHE)=2922.939 E(IMPR)=326.950 E(VDW )=436.849 E(ELEC)=-19364.029 | | E(HARM)=0.000 E(CDIH)=24.057 E(NCS )=0.000 E(NOE )=60.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2278.105 E(kin)=8549.845 temperature=478.213 | | Etotal =-10827.950 grad(E)=34.874 E(BOND)=2708.886 E(ANGL)=2343.437 | | E(DIHE)=2900.896 E(IMPR)=251.423 E(VDW )=354.716 E(ELEC)=-19482.612 | | E(HARM)=0.000 E(CDIH)=20.684 E(NCS )=0.000 E(NOE )=74.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2051.262 E(kin)=8576.999 temperature=479.731 | | Etotal =-10628.261 grad(E)=34.925 E(BOND)=2732.557 E(ANGL)=2388.302 | | E(DIHE)=2911.687 E(IMPR)=271.003 E(VDW )=411.068 E(ELEC)=-19440.612 | | E(HARM)=0.000 E(CDIH)=21.924 E(NCS )=0.000 E(NOE )=75.809 | | 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)=182.155 E(kin)=76.996 temperature=4.307 | | Etotal =136.535 grad(E)=0.274 E(BOND)=45.004 E(ANGL)=68.820 | | E(DIHE)=7.516 E(IMPR)=17.851 E(VDW )=18.467 E(ELEC)=33.294 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=11.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2465.646 E(kin)=8467.009 temperature=473.579 | | Etotal =-10932.656 grad(E)=34.734 E(BOND)=2729.845 E(ANGL)=2349.829 | | E(DIHE)=2893.272 E(IMPR)=251.985 E(VDW )=366.544 E(ELEC)=-19613.381 | | E(HARM)=0.000 E(CDIH)=18.197 E(NCS )=0.000 E(NOE )=71.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.586 E(kin)=8513.739 temperature=476.193 | | Etotal =-10910.325 grad(E)=34.638 E(BOND)=2697.593 E(ANGL)=2337.923 | | E(DIHE)=2900.902 E(IMPR)=266.524 E(VDW )=357.953 E(ELEC)=-19557.359 | | E(HARM)=0.000 E(CDIH)=19.591 E(NCS )=0.000 E(NOE )=66.548 | | 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)=58.596 E(kin)=63.116 temperature=3.530 | | Etotal =80.514 grad(E)=0.385 E(BOND)=45.489 E(ANGL)=36.238 | | E(DIHE)=9.811 E(IMPR)=9.577 E(VDW )=18.786 E(ELEC)=42.029 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=8.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2223.924 E(kin)=8545.369 temperature=477.962 | | Etotal =-10769.293 grad(E)=34.781 E(BOND)=2715.075 E(ANGL)=2363.113 | | E(DIHE)=2906.294 E(IMPR)=268.764 E(VDW )=384.510 E(ELEC)=-19498.986 | | E(HARM)=0.000 E(CDIH)=20.758 E(NCS )=0.000 E(NOE )=71.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=219.361 E(kin)=77.178 temperature=4.317 | | Etotal =180.145 grad(E)=0.364 E(BOND)=48.507 E(ANGL)=60.492 | | E(DIHE)=10.269 E(IMPR)=14.499 E(VDW )=32.439 E(ELEC)=69.606 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=11.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2376.322 E(kin)=8528.568 temperature=477.022 | | Etotal =-10904.890 grad(E)=34.794 E(BOND)=2695.624 E(ANGL)=2383.141 | | E(DIHE)=2904.576 E(IMPR)=253.451 E(VDW )=400.662 E(ELEC)=-19631.764 | | E(HARM)=0.000 E(CDIH)=17.144 E(NCS )=0.000 E(NOE )=72.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2355.139 E(kin)=8482.715 temperature=474.458 | | Etotal =-10837.854 grad(E)=34.615 E(BOND)=2695.001 E(ANGL)=2350.019 | | E(DIHE)=2904.748 E(IMPR)=261.245 E(VDW )=431.220 E(ELEC)=-19570.512 | | E(HARM)=0.000 E(CDIH)=18.968 E(NCS )=0.000 E(NOE )=71.456 | | 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)=57.906 E(kin)=52.937 temperature=2.961 | | Etotal =63.113 grad(E)=0.152 E(BOND)=43.180 E(ANGL)=29.850 | | E(DIHE)=9.646 E(IMPR)=12.515 E(VDW )=25.677 E(ELEC)=38.668 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=5.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2267.662 E(kin)=8524.484 temperature=476.794 | | Etotal =-10792.146 grad(E)=34.726 E(BOND)=2708.384 E(ANGL)=2358.748 | | E(DIHE)=2905.779 E(IMPR)=266.258 E(VDW )=400.080 E(ELEC)=-19522.828 | | E(HARM)=0.000 E(CDIH)=20.161 E(NCS )=0.000 E(NOE )=71.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.414 E(kin)=76.009 temperature=4.251 | | Etotal =154.942 grad(E)=0.319 E(BOND)=47.746 E(ANGL)=52.674 | | E(DIHE)=10.092 E(IMPR)=14.315 E(VDW )=37.499 E(ELEC)=69.751 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=9.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2403.316 E(kin)=8454.217 temperature=472.864 | | Etotal =-10857.532 grad(E)=34.766 E(BOND)=2712.571 E(ANGL)=2385.174 | | E(DIHE)=2939.829 E(IMPR)=253.020 E(VDW )=462.632 E(ELEC)=-19697.480 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=68.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2417.378 E(kin)=8494.946 temperature=475.142 | | Etotal =-10912.324 grad(E)=34.535 E(BOND)=2688.962 E(ANGL)=2363.482 | | E(DIHE)=2908.757 E(IMPR)=258.947 E(VDW )=486.729 E(ELEC)=-19715.259 | | E(HARM)=0.000 E(CDIH)=19.557 E(NCS )=0.000 E(NOE )=76.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.585 E(kin)=42.895 temperature=2.399 | | Etotal =42.295 grad(E)=0.249 E(BOND)=35.724 E(ANGL)=35.964 | | E(DIHE)=17.575 E(IMPR)=6.548 E(VDW )=44.890 E(ELEC)=56.647 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=5.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2305.091 E(kin)=8517.100 temperature=476.381 | | Etotal =-10822.191 grad(E)=34.678 E(BOND)=2703.528 E(ANGL)=2359.932 | | E(DIHE)=2906.524 E(IMPR)=264.430 E(VDW )=421.743 E(ELEC)=-19570.936 | | E(HARM)=0.000 E(CDIH)=20.010 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)=178.896 E(kin)=70.403 temperature=3.938 | | Etotal =145.467 grad(E)=0.314 E(BOND)=45.820 E(ANGL)=49.076 | | E(DIHE)=12.461 E(IMPR)=13.207 E(VDW )=54.462 E(ELEC)=106.744 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=8.994 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.03813 0.02016 -0.01828 ang. mom. [amu A/ps] :-173991.05590-434482.78987 47319.97882 kin. ener. [Kcal/mol] : 0.78659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2627.792 E(kin)=8111.969 temperature=453.721 | | Etotal =-10739.760 grad(E)=34.410 E(BOND)=2665.519 E(ANGL)=2448.790 | | E(DIHE)=2939.829 E(IMPR)=354.228 E(VDW )=462.632 E(ELEC)=-19697.480 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=68.484 | | 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 709011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3194.478 E(kin)=7991.506 temperature=446.983 | | Etotal =-11185.984 grad(E)=34.084 E(BOND)=2652.591 E(ANGL)=2269.236 | | E(DIHE)=2875.569 E(IMPR)=268.941 E(VDW )=406.392 E(ELEC)=-19751.408 | | E(HARM)=0.000 E(CDIH)=29.309 E(NCS )=0.000 E(NOE )=63.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2975.814 E(kin)=8113.350 temperature=453.798 | | Etotal =-11089.164 grad(E)=33.925 E(BOND)=2631.441 E(ANGL)=2293.286 | | E(DIHE)=2909.848 E(IMPR)=302.713 E(VDW )=377.845 E(ELEC)=-19693.871 | | E(HARM)=0.000 E(CDIH)=19.113 E(NCS )=0.000 E(NOE )=70.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.902 E(kin)=57.138 temperature=3.196 | | Etotal =141.642 grad(E)=0.333 E(BOND)=51.174 E(ANGL)=39.266 | | E(DIHE)=17.463 E(IMPR)=20.589 E(VDW )=48.696 E(ELEC)=40.685 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=6.556 | | 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 707844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3241.102 E(kin)=8111.288 temperature=453.683 | | Etotal =-11352.390 grad(E)=33.726 E(BOND)=2617.277 E(ANGL)=2268.286 | | E(DIHE)=2904.698 E(IMPR)=289.579 E(VDW )=491.395 E(ELEC)=-20005.555 | | E(HARM)=0.000 E(CDIH)=17.939 E(NCS )=0.000 E(NOE )=63.990 | | 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)=-3203.977 E(kin)=8053.693 temperature=450.462 | | Etotal =-11257.670 grad(E)=33.680 E(BOND)=2608.932 E(ANGL)=2239.156 | | E(DIHE)=2894.878 E(IMPR)=302.171 E(VDW )=483.934 E(ELEC)=-19877.636 | | E(HARM)=0.000 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=70.204 | | 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)=38.372 E(kin)=55.593 temperature=3.109 | | Etotal =65.486 grad(E)=0.204 E(BOND)=36.273 E(ANGL)=35.403 | | E(DIHE)=8.116 E(IMPR)=9.985 E(VDW )=60.064 E(ELEC)=55.426 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=4.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3089.896 E(kin)=8083.522 temperature=452.130 | | Etotal =-11173.417 grad(E)=33.803 E(BOND)=2620.186 E(ANGL)=2266.221 | | E(DIHE)=2902.363 E(IMPR)=302.442 E(VDW )=430.889 E(ELEC)=-19785.753 | | E(HARM)=0.000 E(CDIH)=19.901 E(NCS )=0.000 E(NOE )=70.333 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.375 E(kin)=63.776 temperature=3.567 | | Etotal =138.831 grad(E)=0.302 E(BOND)=45.759 E(ANGL)=46.153 | | E(DIHE)=15.538 E(IMPR)=16.183 E(VDW )=76.179 E(ELEC)=103.952 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=5.649 | | 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 706956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3327.566 E(kin)=7918.944 temperature=442.925 | | Etotal =-11246.510 grad(E)=33.849 E(BOND)=2629.931 E(ANGL)=2222.936 | | E(DIHE)=2873.648 E(IMPR)=288.069 E(VDW )=451.154 E(ELEC)=-19803.169 | | E(HARM)=0.000 E(CDIH)=17.861 E(NCS )=0.000 E(NOE )=73.060 | | 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)=-3315.755 E(kin)=8051.119 temperature=450.318 | | Etotal =-11366.874 grad(E)=33.569 E(BOND)=2607.181 E(ANGL)=2234.251 | | E(DIHE)=2888.507 E(IMPR)=281.713 E(VDW )=493.922 E(ELEC)=-19957.263 | | E(HARM)=0.000 E(CDIH)=20.575 E(NCS )=0.000 E(NOE )=64.241 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.959 E(kin)=42.182 temperature=2.359 | | Etotal =48.574 grad(E)=0.164 E(BOND)=38.968 E(ANGL)=34.684 | | E(DIHE)=10.719 E(IMPR)=9.969 E(VDW )=20.060 E(ELEC)=52.627 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=11.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3165.182 E(kin)=8072.721 temperature=451.526 | | Etotal =-11237.903 grad(E)=33.725 E(BOND)=2615.851 E(ANGL)=2255.564 | | E(DIHE)=2897.744 E(IMPR)=295.532 E(VDW )=451.900 E(ELEC)=-19842.923 | | E(HARM)=0.000 E(CDIH)=20.126 E(NCS )=0.000 E(NOE )=68.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.569 E(kin)=59.481 temperature=3.327 | | Etotal =148.164 grad(E)=0.286 E(BOND)=44.042 E(ANGL)=45.257 | | E(DIHE)=15.554 E(IMPR)=17.413 E(VDW )=69.899 E(ELEC)=121.095 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=8.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3236.329 E(kin)=8071.956 temperature=451.483 | | Etotal =-11308.286 grad(E)=33.498 E(BOND)=2606.667 E(ANGL)=2203.290 | | E(DIHE)=2899.273 E(IMPR)=284.498 E(VDW )=492.685 E(ELEC)=-19888.034 | | E(HARM)=0.000 E(CDIH)=23.933 E(NCS )=0.000 E(NOE )=69.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3281.589 E(kin)=8037.731 temperature=449.569 | | Etotal =-11319.320 grad(E)=33.531 E(BOND)=2605.154 E(ANGL)=2234.137 | | E(DIHE)=2888.206 E(IMPR)=283.936 E(VDW )=423.459 E(ELEC)=-19847.864 | | E(HARM)=0.000 E(CDIH)=21.917 E(NCS )=0.000 E(NOE )=71.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.032 E(kin)=55.071 temperature=3.080 | | Etotal =63.932 grad(E)=0.260 E(BOND)=45.264 E(ANGL)=41.059 | | E(DIHE)=9.251 E(IMPR)=6.055 E(VDW )=31.313 E(ELEC)=64.403 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=12.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3194.284 E(kin)=8063.973 temperature=451.037 | | Etotal =-11258.257 grad(E)=33.676 E(BOND)=2613.177 E(ANGL)=2250.208 | | E(DIHE)=2895.360 E(IMPR)=292.633 E(VDW )=444.790 E(ELEC)=-19844.158 | | E(HARM)=0.000 E(CDIH)=20.573 E(NCS )=0.000 E(NOE )=69.160 | | 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)=158.863 E(kin)=60.343 temperature=3.375 | | Etotal =136.855 grad(E)=0.292 E(BOND)=44.592 E(ANGL)=45.207 | | E(DIHE)=14.829 E(IMPR)=16.180 E(VDW )=63.727 E(ELEC)=109.725 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=9.890 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.02716 0.05659 0.00571 ang. mom. [amu A/ps] :-371760.60433-344224.53044 339077.74438 kin. ener. [Kcal/mol] : 1.42386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3615.061 E(kin)=7565.496 temperature=423.156 | | Etotal =-11180.556 grad(E)=33.177 E(BOND)=2560.830 E(ANGL)=2263.057 | | E(DIHE)=2899.273 E(IMPR)=398.298 E(VDW )=492.685 E(ELEC)=-19888.034 | | E(HARM)=0.000 E(CDIH)=23.933 E(NCS )=0.000 E(NOE )=69.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4128.078 E(kin)=7620.772 temperature=426.247 | | Etotal =-11748.850 grad(E)=32.585 E(BOND)=2512.698 E(ANGL)=2115.957 | | E(DIHE)=2884.582 E(IMPR)=309.898 E(VDW )=448.929 E(ELEC)=-20118.949 | | E(HARM)=0.000 E(CDIH)=28.695 E(NCS )=0.000 E(NOE )=69.342 | | 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)=-3904.111 E(kin)=7662.680 temperature=428.591 | | Etotal =-11566.791 grad(E)=32.905 E(BOND)=2541.432 E(ANGL)=2140.150 | | E(DIHE)=2900.669 E(IMPR)=323.991 E(VDW )=447.006 E(ELEC)=-20007.979 | | E(HARM)=0.000 E(CDIH)=20.131 E(NCS )=0.000 E(NOE )=67.809 | | 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)=189.271 E(kin)=59.564 temperature=3.332 | | Etotal =180.837 grad(E)=0.231 E(BOND)=41.678 E(ANGL)=64.834 | | E(DIHE)=9.671 E(IMPR)=21.132 E(VDW )=26.120 E(ELEC)=61.586 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=5.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4307.240 E(kin)=7628.089 temperature=426.657 | | Etotal =-11935.329 grad(E)=32.526 E(BOND)=2547.479 E(ANGL)=2050.464 | | E(DIHE)=2896.239 E(IMPR)=300.389 E(VDW )=542.584 E(ELEC)=-20350.956 | | E(HARM)=0.000 E(CDIH)=15.043 E(NCS )=0.000 E(NOE )=63.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4201.440 E(kin)=7621.293 temperature=426.276 | | Etotal =-11822.733 grad(E)=32.587 E(BOND)=2510.089 E(ANGL)=2107.954 | | E(DIHE)=2888.909 E(IMPR)=292.314 E(VDW )=505.925 E(ELEC)=-20215.607 | | E(HARM)=0.000 E(CDIH)=16.665 E(NCS )=0.000 E(NOE )=71.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.660 E(kin)=39.314 temperature=2.199 | | Etotal =62.072 grad(E)=0.101 E(BOND)=34.014 E(ANGL)=38.676 | | E(DIHE)=9.087 E(IMPR)=13.703 E(VDW )=34.796 E(ELEC)=60.846 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=8.890 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4052.775 E(kin)=7641.987 temperature=427.434 | | Etotal =-11694.762 grad(E)=32.746 E(BOND)=2525.760 E(ANGL)=2124.052 | | E(DIHE)=2894.789 E(IMPR)=308.153 E(VDW )=476.466 E(ELEC)=-20111.793 | | E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=69.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.294 E(kin)=54.543 temperature=3.051 | | Etotal =186.156 grad(E)=0.239 E(BOND)=41.141 E(ANGL)=55.757 | | E(DIHE)=11.074 E(IMPR)=23.833 E(VDW )=42.595 E(ELEC)=120.519 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=7.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4344.116 E(kin)=7618.634 temperature=426.128 | | Etotal =-11962.750 grad(E)=32.431 E(BOND)=2533.473 E(ANGL)=2052.990 | | E(DIHE)=2917.366 E(IMPR)=290.897 E(VDW )=515.016 E(ELEC)=-20347.308 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=59.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4311.103 E(kin)=7602.228 temperature=425.210 | | Etotal =-11913.331 grad(E)=32.467 E(BOND)=2497.262 E(ANGL)=2082.428 | | E(DIHE)=2888.251 E(IMPR)=301.335 E(VDW )=549.549 E(ELEC)=-20313.827 | | E(HARM)=0.000 E(CDIH)=16.311 E(NCS )=0.000 E(NOE )=65.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.795 E(kin)=33.453 temperature=1.871 | | Etotal =38.248 grad(E)=0.124 E(BOND)=34.786 E(ANGL)=25.887 | | E(DIHE)=15.102 E(IMPR)=12.332 E(VDW )=28.476 E(ELEC)=31.240 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=7.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4138.884 E(kin)=7628.734 temperature=426.693 | | Etotal =-11767.618 grad(E)=32.653 E(BOND)=2516.261 E(ANGL)=2110.177 | | E(DIHE)=2892.610 E(IMPR)=305.880 E(VDW )=500.827 E(ELEC)=-20179.138 | | E(HARM)=0.000 E(CDIH)=17.703 E(NCS )=0.000 E(NOE )=68.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.562 E(kin)=52.034 temperature=2.910 | | Etotal =184.950 grad(E)=0.246 E(BOND)=41.379 E(ANGL)=51.778 | | E(DIHE)=12.934 E(IMPR)=20.969 E(VDW )=51.641 E(ELEC)=138.127 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=7.687 | | 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 706635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4439.655 E(kin)=7660.107 temperature=428.447 | | Etotal =-12099.762 grad(E)=32.022 E(BOND)=2491.364 E(ANGL)=2046.746 | | E(DIHE)=2892.296 E(IMPR)=298.408 E(VDW )=585.009 E(ELEC)=-20490.226 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=60.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4379.916 E(kin)=7611.145 temperature=425.709 | | Etotal =-11991.062 grad(E)=32.399 E(BOND)=2496.112 E(ANGL)=2099.869 | | E(DIHE)=2904.429 E(IMPR)=305.527 E(VDW )=517.886 E(ELEC)=-20390.499 | | E(HARM)=0.000 E(CDIH)=14.219 E(NCS )=0.000 E(NOE )=61.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.266 E(kin)=42.677 temperature=2.387 | | Etotal =49.378 grad(E)=0.200 E(BOND)=38.220 E(ANGL)=29.801 | | E(DIHE)=11.319 E(IMPR)=10.914 E(VDW )=29.756 E(ELEC)=42.134 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4199.142 E(kin)=7624.337 temperature=426.447 | | Etotal =-11823.479 grad(E)=32.589 E(BOND)=2511.224 E(ANGL)=2107.600 | | E(DIHE)=2895.565 E(IMPR)=305.792 E(VDW )=505.092 E(ELEC)=-20231.978 | | E(HARM)=0.000 E(CDIH)=16.832 E(NCS )=0.000 E(NOE )=66.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.661 E(kin)=50.438 temperature=2.821 | | Etotal =188.748 grad(E)=0.260 E(BOND)=41.539 E(ANGL)=47.462 | | E(DIHE)=13.553 E(IMPR)=18.963 E(VDW )=47.708 E(ELEC)=152.084 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=8.227 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.03720 0.00414 -0.03245 ang. mom. [amu A/ps] : -43654.20969 11017.28044 -1445.34159 kin. ener. [Kcal/mol] : 0.87960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4922.226 E(kin)=7047.262 temperature=394.170 | | Etotal =-11969.488 grad(E)=31.776 E(BOND)=2448.978 E(ANGL)=2100.043 | | E(DIHE)=2892.296 E(IMPR)=417.771 E(VDW )=585.009 E(ELEC)=-20490.226 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=60.782 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5197.361 E(kin)=7133.146 temperature=398.973 | | Etotal =-12330.507 grad(E)=31.599 E(BOND)=2424.152 E(ANGL)=1937.878 | | E(DIHE)=2902.346 E(IMPR)=328.752 E(VDW )=515.445 E(ELEC)=-20543.452 | | E(HARM)=0.000 E(CDIH)=23.946 E(NCS )=0.000 E(NOE )=80.425 | | 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)=-5047.510 E(kin)=7187.520 temperature=402.015 | | Etotal =-12235.030 grad(E)=31.448 E(BOND)=2399.172 E(ANGL)=2000.210 | | E(DIHE)=2897.266 E(IMPR)=342.221 E(VDW )=531.403 E(ELEC)=-20486.632 | | E(HARM)=0.000 E(CDIH)=14.328 E(NCS )=0.000 E(NOE )=67.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.859 E(kin)=41.823 temperature=2.339 | | Etotal =111.893 grad(E)=0.282 E(BOND)=24.649 E(ANGL)=44.007 | | E(DIHE)=7.076 E(IMPR)=24.585 E(VDW )=30.904 E(ELEC)=38.299 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=6.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5303.116 E(kin)=7164.659 temperature=400.736 | | Etotal =-12467.775 grad(E)=31.387 E(BOND)=2432.591 E(ANGL)=1925.649 | | E(DIHE)=2891.420 E(IMPR)=320.625 E(VDW )=505.221 E(ELEC)=-20616.259 | | E(HARM)=0.000 E(CDIH)=17.714 E(NCS )=0.000 E(NOE )=55.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5288.119 E(kin)=7165.310 temperature=400.772 | | Etotal =-12453.428 grad(E)=31.216 E(BOND)=2372.511 E(ANGL)=1930.652 | | E(DIHE)=2899.046 E(IMPR)=319.446 E(VDW )=519.585 E(ELEC)=-20576.847 | | E(HARM)=0.000 E(CDIH)=14.919 E(NCS )=0.000 E(NOE )=67.261 | | 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)=37.378 E(kin)=44.388 temperature=2.483 | | Etotal =49.328 grad(E)=0.317 E(BOND)=38.029 E(ANGL)=26.669 | | E(DIHE)=11.129 E(IMPR)=10.828 E(VDW )=23.307 E(ELEC)=37.093 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=7.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5167.814 E(kin)=7176.415 temperature=401.393 | | Etotal =-12344.229 grad(E)=31.332 E(BOND)=2385.841 E(ANGL)=1965.431 | | E(DIHE)=2898.156 E(IMPR)=330.833 E(VDW )=525.494 E(ELEC)=-20531.739 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=67.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.405 E(kin)=44.532 temperature=2.491 | | Etotal =139.288 grad(E)=0.322 E(BOND)=34.707 E(ANGL)=50.334 | | E(DIHE)=9.367 E(IMPR)=22.147 E(VDW )=28.001 E(ELEC)=58.788 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=7.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5451.993 E(kin)=7162.946 temperature=400.640 | | Etotal =-12614.939 grad(E)=31.252 E(BOND)=2403.706 E(ANGL)=1950.171 | | E(DIHE)=2899.098 E(IMPR)=325.386 E(VDW )=701.741 E(ELEC)=-20984.045 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=73.425 | | 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)=-5375.148 E(kin)=7169.902 temperature=401.029 | | Etotal =-12545.049 grad(E)=31.125 E(BOND)=2368.302 E(ANGL)=1940.943 | | E(DIHE)=2894.743 E(IMPR)=322.871 E(VDW )=629.856 E(ELEC)=-20779.771 | | E(HARM)=0.000 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=62.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.550 E(kin)=39.608 temperature=2.215 | | Etotal =64.882 grad(E)=0.216 E(BOND)=39.889 E(ANGL)=25.451 | | E(DIHE)=5.712 E(IMPR)=11.069 E(VDW )=46.404 E(ELEC)=107.219 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=4.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5236.926 E(kin)=7174.244 temperature=401.272 | | Etotal =-12411.169 grad(E)=31.263 E(BOND)=2379.995 E(ANGL)=1957.268 | | E(DIHE)=2897.019 E(IMPR)=328.179 E(VDW )=560.281 E(ELEC)=-20614.417 | | E(HARM)=0.000 E(CDIH)=14.836 E(NCS )=0.000 E(NOE )=65.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.181 E(kin)=43.063 temperature=2.409 | | Etotal =152.641 grad(E)=0.307 E(BOND)=37.441 E(ANGL)=45.146 | | E(DIHE)=8.483 E(IMPR)=19.543 E(VDW )=60.505 E(ELEC)=140.738 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=6.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5370.910 E(kin)=7127.328 temperature=398.648 | | Etotal =-12498.238 grad(E)=31.221 E(BOND)=2347.962 E(ANGL)=2002.821 | | E(DIHE)=2882.676 E(IMPR)=331.721 E(VDW )=592.288 E(ELEC)=-20735.151 | | E(HARM)=0.000 E(CDIH)=21.481 E(NCS )=0.000 E(NOE )=57.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5466.634 E(kin)=7139.926 temperature=399.352 | | Etotal =-12606.561 grad(E)=31.038 E(BOND)=2352.207 E(ANGL)=1949.921 | | E(DIHE)=2885.770 E(IMPR)=322.064 E(VDW )=663.729 E(ELEC)=-20861.566 | | E(HARM)=0.000 E(CDIH)=15.916 E(NCS )=0.000 E(NOE )=65.398 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.911 E(kin)=44.399 temperature=2.483 | | Etotal =62.078 grad(E)=0.171 E(BOND)=37.185 E(ANGL)=25.690 | | E(DIHE)=7.793 E(IMPR)=10.248 E(VDW )=41.868 E(ELEC)=67.532 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=4.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5294.353 E(kin)=7165.664 temperature=400.792 | | Etotal =-12460.017 grad(E)=31.207 E(BOND)=2373.048 E(ANGL)=1955.431 | | E(DIHE)=2894.207 E(IMPR)=326.651 E(VDW )=586.143 E(ELEC)=-20676.204 | | E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=65.601 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.004 E(kin)=45.874 temperature=2.566 | | Etotal =159.988 grad(E)=0.296 E(BOND)=39.266 E(ANGL)=41.277 | | E(DIHE)=9.637 E(IMPR)=17.881 E(VDW )=72.044 E(ELEC)=165.676 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=6.249 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.02803 0.00334 -0.00187 ang. mom. [amu A/ps] : 144195.76139 77324.61651 -70136.61217 kin. ener. [Kcal/mol] : 0.28676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5603.989 E(kin)=6748.223 temperature=377.444 | | Etotal =-12352.213 grad(E)=31.067 E(BOND)=2306.593 E(ANGL)=2057.527 | | E(DIHE)=2882.676 E(IMPR)=464.409 E(VDW )=592.288 E(ELEC)=-20735.151 | | E(HARM)=0.000 E(CDIH)=21.481 E(NCS )=0.000 E(NOE )=57.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6201.839 E(kin)=6694.369 temperature=374.431 | | Etotal =-12896.208 grad(E)=30.520 E(BOND)=2223.496 E(ANGL)=1862.913 | | E(DIHE)=2888.361 E(IMPR)=325.053 E(VDW )=568.361 E(ELEC)=-20852.055 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=73.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6005.477 E(kin)=6777.976 temperature=379.108 | | Etotal =-12783.453 grad(E)=30.266 E(BOND)=2252.986 E(ANGL)=1874.989 | | E(DIHE)=2891.521 E(IMPR)=369.900 E(VDW )=545.277 E(ELEC)=-20799.505 | | E(HARM)=0.000 E(CDIH)=18.185 E(NCS )=0.000 E(NOE )=63.194 | | 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)=200.801 E(kin)=66.227 temperature=3.704 | | Etotal =170.844 grad(E)=0.399 E(BOND)=42.482 E(ANGL)=59.001 | | E(DIHE)=6.708 E(IMPR)=29.448 E(VDW )=37.848 E(ELEC)=57.800 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=5.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6209.055 E(kin)=6624.078 temperature=370.500 | | Etotal =-12833.133 grad(E)=30.321 E(BOND)=2294.182 E(ANGL)=1828.847 | | E(DIHE)=2919.855 E(IMPR)=331.194 E(VDW )=635.386 E(ELEC)=-20918.028 | | E(HARM)=0.000 E(CDIH)=20.541 E(NCS )=0.000 E(NOE )=54.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6216.219 E(kin)=6702.863 temperature=374.907 | | Etotal =-12919.082 grad(E)=30.023 E(BOND)=2237.453 E(ANGL)=1814.355 | | E(DIHE)=2902.286 E(IMPR)=331.163 E(VDW )=587.387 E(ELEC)=-20870.286 | | E(HARM)=0.000 E(CDIH)=14.195 E(NCS )=0.000 E(NOE )=64.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.938 E(kin)=51.923 temperature=2.904 | | Etotal =52.615 grad(E)=0.326 E(BOND)=39.671 E(ANGL)=31.191 | | E(DIHE)=11.152 E(IMPR)=18.428 E(VDW )=32.829 E(ELEC)=26.906 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=7.546 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6110.848 E(kin)=6740.419 temperature=377.007 | | Etotal =-12851.267 grad(E)=30.145 E(BOND)=2245.220 E(ANGL)=1844.672 | | E(DIHE)=2896.903 E(IMPR)=350.532 E(VDW )=566.332 E(ELEC)=-20834.896 | | E(HARM)=0.000 E(CDIH)=16.190 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.017 E(kin)=70.367 temperature=3.936 | | Etotal =143.446 grad(E)=0.384 E(BOND)=41.828 E(ANGL)=56.091 | | E(DIHE)=10.661 E(IMPR)=31.282 E(VDW )=41.212 E(ELEC)=57.314 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6369.735 E(kin)=6835.444 temperature=382.322 | | Etotal =-13205.179 grad(E)=29.362 E(BOND)=2165.892 E(ANGL)=1800.223 | | E(DIHE)=2877.341 E(IMPR)=325.544 E(VDW )=653.480 E(ELEC)=-21110.873 | | E(HARM)=0.000 E(CDIH)=11.270 E(NCS )=0.000 E(NOE )=71.944 | | 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)=-6282.512 E(kin)=6728.779 temperature=376.356 | | Etotal =-13011.291 grad(E)=29.912 E(BOND)=2228.984 E(ANGL)=1805.618 | | E(DIHE)=2897.635 E(IMPR)=325.358 E(VDW )=668.747 E(ELEC)=-21022.495 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=70.867 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.696 E(kin)=58.853 temperature=3.292 | | Etotal =78.266 grad(E)=0.349 E(BOND)=48.224 E(ANGL)=26.345 | | E(DIHE)=11.896 E(IMPR)=16.534 E(VDW )=24.381 E(ELEC)=54.875 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=5.831 | | 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)=-6168.069 E(kin)=6736.539 temperature=376.790 | | Etotal =-12904.609 grad(E)=30.067 E(BOND)=2239.808 E(ANGL)=1831.654 | | E(DIHE)=2897.147 E(IMPR)=342.140 E(VDW )=600.470 E(ELEC)=-20897.429 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=66.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.015 E(kin)=66.975 temperature=3.746 | | Etotal =146.459 grad(E)=0.389 E(BOND)=44.723 E(ANGL)=51.650 | | E(DIHE)=11.093 E(IMPR)=29.737 E(VDW )=60.509 E(ELEC)=104.950 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=7.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6382.218 E(kin)=6596.644 temperature=368.965 | | Etotal =-12978.863 grad(E)=30.031 E(BOND)=2322.199 E(ANGL)=1863.372 | | E(DIHE)=2894.548 E(IMPR)=314.100 E(VDW )=695.349 E(ELEC)=-21137.681 | | E(HARM)=0.000 E(CDIH)=8.621 E(NCS )=0.000 E(NOE )=60.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6398.308 E(kin)=6700.663 temperature=374.784 | | Etotal =-13098.971 grad(E)=29.792 E(BOND)=2231.627 E(ANGL)=1822.158 | | E(DIHE)=2890.732 E(IMPR)=314.045 E(VDW )=669.889 E(ELEC)=-21105.193 | | E(HARM)=0.000 E(CDIH)=11.725 E(NCS )=0.000 E(NOE )=66.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.246 E(kin)=54.851 temperature=3.068 | | Etotal =55.308 grad(E)=0.225 E(BOND)=49.846 E(ANGL)=37.326 | | E(DIHE)=7.419 E(IMPR)=7.920 E(VDW )=25.447 E(ELEC)=31.508 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=10.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6225.629 E(kin)=6727.570 temperature=376.288 | | Etotal =-12953.199 grad(E)=29.998 E(BOND)=2237.762 E(ANGL)=1829.280 | | E(DIHE)=2895.543 E(IMPR)=335.117 E(VDW )=617.825 E(ELEC)=-20949.370 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=66.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.570 E(kin)=66.013 temperature=3.692 | | Etotal =154.711 grad(E)=0.374 E(BOND)=46.193 E(ANGL)=48.642 | | E(DIHE)=10.666 E(IMPR)=28.756 E(VDW )=61.737 E(ELEC)=128.851 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=7.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00614 0.05068 0.05311 ang. mom. [amu A/ps] : -78751.11001-110387.08690-140296.97130 kin. ener. [Kcal/mol] : 1.94479 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6606.161 E(kin)=6232.991 temperature=348.626 | | Etotal =-12839.152 grad(E)=29.952 E(BOND)=2282.360 E(ANGL)=1917.282 | | E(DIHE)=2894.548 E(IMPR)=439.740 E(VDW )=695.349 E(ELEC)=-21137.681 | | E(HARM)=0.000 E(CDIH)=8.621 E(NCS )=0.000 E(NOE )=60.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7259.752 E(kin)=6310.876 temperature=352.982 | | Etotal =-13570.628 grad(E)=28.432 E(BOND)=2081.565 E(ANGL)=1653.989 | | E(DIHE)=2895.785 E(IMPR)=316.110 E(VDW )=680.907 E(ELEC)=-21277.617 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=70.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7003.818 E(kin)=6338.171 temperature=354.508 | | Etotal =-13341.989 grad(E)=29.181 E(BOND)=2179.497 E(ANGL)=1735.499 | | E(DIHE)=2891.312 E(IMPR)=339.883 E(VDW )=663.596 E(ELEC)=-21231.878 | | E(HARM)=0.000 E(CDIH)=12.749 E(NCS )=0.000 E(NOE )=67.353 | | 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)=216.762 E(kin)=61.097 temperature=3.417 | | Etotal =192.181 grad(E)=0.369 E(BOND)=54.691 E(ANGL)=64.195 | | E(DIHE)=12.171 E(IMPR)=28.220 E(VDW )=19.892 E(ELEC)=79.077 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=8.339 | | 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 720937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7390.910 E(kin)=6319.379 temperature=353.457 | | Etotal =-13710.290 grad(E)=28.631 E(BOND)=2118.566 E(ANGL)=1644.692 | | E(DIHE)=2894.779 E(IMPR)=323.161 E(VDW )=805.905 E(ELEC)=-21567.111 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=55.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7309.274 E(kin)=6274.465 temperature=350.945 | | Etotal =-13583.739 grad(E)=28.876 E(BOND)=2156.184 E(ANGL)=1677.274 | | E(DIHE)=2892.834 E(IMPR)=327.771 E(VDW )=714.673 E(ELEC)=-21431.486 | | E(HARM)=0.000 E(CDIH)=12.771 E(NCS )=0.000 E(NOE )=66.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.163 E(kin)=36.717 temperature=2.054 | | Etotal =55.886 grad(E)=0.200 E(BOND)=43.455 E(ANGL)=23.017 | | E(DIHE)=9.175 E(IMPR)=15.975 E(VDW )=54.800 E(ELEC)=92.859 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=6.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7156.546 E(kin)=6306.318 temperature=352.727 | | Etotal =-13462.864 grad(E)=29.029 E(BOND)=2167.840 E(ANGL)=1706.386 | | E(DIHE)=2892.073 E(IMPR)=333.827 E(VDW )=689.135 E(ELEC)=-21331.682 | | E(HARM)=0.000 E(CDIH)=12.760 E(NCS )=0.000 E(NOE )=66.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.800 E(kin)=59.625 temperature=3.335 | | Etotal =186.116 grad(E)=0.334 E(BOND)=50.750 E(ANGL)=56.329 | | E(DIHE)=10.804 E(IMPR)=23.716 E(VDW )=48.493 E(ELEC)=131.904 | | E(HARM)=0.000 E(CDIH)=3.306 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 | ------------------------------------------------------------------------------- NBONDS: found 721807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7559.457 E(kin)=6315.343 temperature=353.232 | | Etotal =-13874.800 grad(E)=28.439 E(BOND)=2039.891 E(ANGL)=1614.564 | | E(DIHE)=2893.881 E(IMPR)=285.574 E(VDW )=810.066 E(ELEC)=-21593.479 | | E(HARM)=0.000 E(CDIH)=13.317 E(NCS )=0.000 E(NOE )=61.386 | | 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)=-7474.961 E(kin)=6278.046 temperature=351.146 | | Etotal =-13753.007 grad(E)=28.699 E(BOND)=2136.042 E(ANGL)=1654.673 | | E(DIHE)=2882.320 E(IMPR)=323.207 E(VDW )=807.176 E(ELEC)=-21641.103 | | E(HARM)=0.000 E(CDIH)=17.835 E(NCS )=0.000 E(NOE )=66.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.020 E(kin)=34.249 temperature=1.916 | | Etotal =62.380 grad(E)=0.179 E(BOND)=45.360 E(ANGL)=24.192 | | E(DIHE)=7.544 E(IMPR)=24.068 E(VDW )=22.265 E(ELEC)=35.994 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=7.379 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7262.684 E(kin)=6296.894 temperature=352.200 | | Etotal =-13559.578 grad(E)=28.919 E(BOND)=2157.241 E(ANGL)=1689.149 | | E(DIHE)=2888.822 E(IMPR)=330.287 E(VDW )=728.482 E(ELEC)=-21434.823 | | E(HARM)=0.000 E(CDIH)=14.452 E(NCS )=0.000 E(NOE )=66.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.643 E(kin)=54.210 temperature=3.032 | | Etotal =207.598 grad(E)=0.330 E(BOND)=51.260 E(ANGL)=53.894 | | E(DIHE)=10.860 E(IMPR)=24.354 E(VDW )=69.494 E(ELEC)=182.502 | | E(HARM)=0.000 E(CDIH)=3.982 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 | ------------------------------------------------------------------------------- NBONDS: found 723967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7579.696 E(kin)=6264.139 temperature=350.368 | | Etotal =-13843.835 grad(E)=28.562 E(BOND)=2091.240 E(ANGL)=1677.389 | | E(DIHE)=2893.237 E(IMPR)=316.177 E(VDW )=770.097 E(ELEC)=-21665.438 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=56.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7571.457 E(kin)=6259.054 temperature=350.083 | | Etotal =-13830.512 grad(E)=28.614 E(BOND)=2131.970 E(ANGL)=1662.556 | | E(DIHE)=2883.831 E(IMPR)=317.200 E(VDW )=830.663 E(ELEC)=-21737.788 | | E(HARM)=0.000 E(CDIH)=15.727 E(NCS )=0.000 E(NOE )=65.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.889 E(kin)=35.848 temperature=2.005 | | Etotal =38.526 grad(E)=0.163 E(BOND)=49.417 E(ANGL)=27.670 | | E(DIHE)=6.826 E(IMPR)=14.879 E(VDW )=36.470 E(ELEC)=51.549 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=8.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7339.878 E(kin)=6287.434 temperature=351.671 | | Etotal =-13627.312 grad(E)=28.843 E(BOND)=2150.923 E(ANGL)=1682.500 | | E(DIHE)=2887.574 E(IMPR)=327.015 E(VDW )=754.027 E(ELEC)=-21510.564 | | E(HARM)=0.000 E(CDIH)=14.771 E(NCS )=0.000 E(NOE )=66.442 | | 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 200 steps ----------------------- | E(kin)+E(total)=243.472 E(kin)=52.856 temperature=2.956 | | Etotal =215.539 grad(E)=0.325 E(BOND)=51.971 E(ANGL)=50.025 | | E(DIHE)=10.236 E(IMPR)=23.072 E(VDW )=76.891 E(ELEC)=207.014 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=7.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.01251 -0.00979 0.01091 ang. mom. [amu A/ps] :-105346.52518 45758.18804 178309.33205 kin. ener. [Kcal/mol] : 0.13317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7868.978 E(kin)=5836.152 temperature=326.429 | | Etotal =-13705.130 grad(E)=28.563 E(BOND)=2058.060 E(ANGL)=1722.804 | | E(DIHE)=2893.237 E(IMPR)=442.648 E(VDW )=770.097 E(ELEC)=-21665.438 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=56.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8461.028 E(kin)=5886.545 temperature=329.248 | | Etotal =-14347.573 grad(E)=27.670 E(BOND)=1971.585 E(ANGL)=1585.050 | | E(DIHE)=2892.818 E(IMPR)=282.775 E(VDW )=762.216 E(ELEC)=-21916.785 | | E(HARM)=0.000 E(CDIH)=13.199 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8230.033 E(kin)=5884.635 temperature=329.141 | | Etotal =-14114.668 grad(E)=28.113 E(BOND)=2046.131 E(ANGL)=1615.261 | | E(DIHE)=2891.455 E(IMPR)=317.646 E(VDW )=778.141 E(ELEC)=-21846.700 | | E(HARM)=0.000 E(CDIH)=18.152 E(NCS )=0.000 E(NOE )=65.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.104 E(kin)=43.425 temperature=2.429 | | Etotal =152.200 grad(E)=0.239 E(BOND)=47.625 E(ANGL)=38.215 | | E(DIHE)=4.593 E(IMPR)=34.449 E(VDW )=12.279 E(ELEC)=94.257 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=4.496 | | 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 726785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8528.549 E(kin)=5788.058 temperature=323.739 | | Etotal =-14316.607 grad(E)=27.993 E(BOND)=1936.688 E(ANGL)=1592.849 | | E(DIHE)=2901.759 E(IMPR)=299.658 E(VDW )=760.751 E(ELEC)=-21889.420 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=65.606 | | 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)=-8502.405 E(kin)=5816.838 temperature=325.349 | | Etotal =-14319.243 grad(E)=27.799 E(BOND)=2013.889 E(ANGL)=1580.045 | | E(DIHE)=2898.013 E(IMPR)=294.444 E(VDW )=727.637 E(ELEC)=-21916.261 | | E(HARM)=0.000 E(CDIH)=14.374 E(NCS )=0.000 E(NOE )=68.614 | | 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)=14.501 E(kin)=27.466 temperature=1.536 | | Etotal =29.609 grad(E)=0.187 E(BOND)=46.325 E(ANGL)=20.294 | | E(DIHE)=5.408 E(IMPR)=12.408 E(VDW )=40.625 E(ELEC)=50.666 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8366.219 E(kin)=5850.737 temperature=327.245 | | Etotal =-14216.956 grad(E)=27.956 E(BOND)=2030.010 E(ANGL)=1597.653 | | E(DIHE)=2894.734 E(IMPR)=306.045 E(VDW )=752.889 E(ELEC)=-21881.480 | | E(HARM)=0.000 E(CDIH)=16.263 E(NCS )=0.000 E(NOE )=66.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.775 E(kin)=49.691 temperature=2.779 | | Etotal =149.945 grad(E)=0.266 E(BOND)=49.668 E(ANGL)=35.301 | | E(DIHE)=5.994 E(IMPR)=28.371 E(VDW )=39.220 E(ELEC)=83.279 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=4.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8512.616 E(kin)=5833.294 temperature=326.270 | | Etotal =-14345.910 grad(E)=27.937 E(BOND)=1968.157 E(ANGL)=1567.635 | | E(DIHE)=2864.660 E(IMPR)=277.904 E(VDW )=776.394 E(ELEC)=-21882.872 | | E(HARM)=0.000 E(CDIH)=17.648 E(NCS )=0.000 E(NOE )=64.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8509.927 E(kin)=5809.850 temperature=324.958 | | Etotal =-14319.777 grad(E)=27.797 E(BOND)=2009.241 E(ANGL)=1570.158 | | E(DIHE)=2896.707 E(IMPR)=281.354 E(VDW )=775.938 E(ELEC)=-21933.398 | | E(HARM)=0.000 E(CDIH)=15.491 E(NCS )=0.000 E(NOE )=64.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.399 E(kin)=30.273 temperature=1.693 | | Etotal =35.966 grad(E)=0.141 E(BOND)=45.691 E(ANGL)=20.281 | | E(DIHE)=10.123 E(IMPR)=8.070 E(VDW )=25.868 E(ELEC)=43.355 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=5.186 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8414.122 E(kin)=5837.108 temperature=326.483 | | Etotal =-14251.229 grad(E)=27.903 E(BOND)=2023.087 E(ANGL)=1588.488 | | E(DIHE)=2895.392 E(IMPR)=297.815 E(VDW )=760.572 E(ELEC)=-21898.786 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=66.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.721 E(kin)=48.198 temperature=2.696 | | Etotal =133.303 grad(E)=0.244 E(BOND)=49.360 E(ANGL)=33.703 | | E(DIHE)=7.679 E(IMPR)=26.340 E(VDW )=36.967 E(ELEC)=76.480 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=5.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8585.771 E(kin)=5846.333 temperature=326.999 | | Etotal =-14432.104 grad(E)=27.500 E(BOND)=1937.670 E(ANGL)=1554.595 | | E(DIHE)=2900.702 E(IMPR)=309.383 E(VDW )=804.505 E(ELEC)=-22020.338 | | E(HARM)=0.000 E(CDIH)=17.285 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)=-8549.080 E(kin)=5819.220 temperature=325.482 | | Etotal =-14368.300 grad(E)=27.746 E(BOND)=2009.874 E(ANGL)=1562.404 | | E(DIHE)=2884.349 E(IMPR)=295.264 E(VDW )=811.597 E(ELEC)=-22015.286 | | E(HARM)=0.000 E(CDIH)=15.481 E(NCS )=0.000 E(NOE )=68.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.337 E(kin)=24.373 temperature=1.363 | | Etotal =30.742 grad(E)=0.126 E(BOND)=44.094 E(ANGL)=18.095 | | E(DIHE)=8.849 E(IMPR)=11.845 E(VDW )=25.517 E(ELEC)=62.913 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=3.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8447.861 E(kin)=5832.636 temperature=326.233 | | Etotal =-14280.497 grad(E)=27.864 E(BOND)=2019.784 E(ANGL)=1581.967 | | E(DIHE)=2892.631 E(IMPR)=297.177 E(VDW )=773.328 E(ELEC)=-21927.911 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=66.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.063 E(kin)=44.168 temperature=2.470 | | Etotal =127.017 grad(E)=0.230 E(BOND)=48.437 E(ANGL)=32.578 | | E(DIHE)=9.310 E(IMPR)=23.593 E(VDW )=40.938 E(ELEC)=89.001 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=4.743 | | 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] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.02173 -0.00218 0.00547 ang. mom. [amu A/ps] :-219049.33410 30155.16854 -34879.81810 kin. ener. [Kcal/mol] : 0.18168 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8929.824 E(kin)=5363.826 temperature=300.011 | | Etotal =-14293.650 grad(E)=27.625 E(BOND)=1909.321 E(ANGL)=1600.019 | | E(DIHE)=2900.702 E(IMPR)=430.763 E(VDW )=804.505 E(ELEC)=-22020.338 | | E(HARM)=0.000 E(CDIH)=17.285 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 | ------------------------------------------------------------------------------- NBONDS: found 736899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9455.903 E(kin)=5418.663 temperature=303.078 | | Etotal =-14874.566 grad(E)=26.929 E(BOND)=1853.075 E(ANGL)=1478.074 | | E(DIHE)=2890.859 E(IMPR)=278.601 E(VDW )=959.675 E(ELEC)=-22420.307 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=68.434 | | 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)=-9256.869 E(kin)=5429.532 temperature=303.686 | | Etotal =-14686.402 grad(E)=27.089 E(BOND)=1938.747 E(ANGL)=1509.567 | | E(DIHE)=2884.466 E(IMPR)=303.763 E(VDW )=822.309 E(ELEC)=-22225.843 | | E(HARM)=0.000 E(CDIH)=13.295 E(NCS )=0.000 E(NOE )=67.294 | | 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)=169.283 E(kin)=50.796 temperature=2.841 | | Etotal =148.220 grad(E)=0.249 E(BOND)=38.632 E(ANGL)=32.944 | | E(DIHE)=9.816 E(IMPR)=28.109 E(VDW )=59.809 E(ELEC)=132.164 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9595.520 E(kin)=5382.051 temperature=301.030 | | Etotal =-14977.571 grad(E)=26.594 E(BOND)=1871.612 E(ANGL)=1472.107 | | E(DIHE)=2898.130 E(IMPR)=269.972 E(VDW )=1022.801 E(ELEC)=-22596.538 | | E(HARM)=0.000 E(CDIH)=14.153 E(NCS )=0.000 E(NOE )=70.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9546.881 E(kin)=5379.165 temperature=300.869 | | Etotal =-14926.046 grad(E)=26.749 E(BOND)=1915.221 E(ANGL)=1457.945 | | E(DIHE)=2901.226 E(IMPR)=290.030 E(VDW )=1003.876 E(ELEC)=-22570.125 | | E(HARM)=0.000 E(CDIH)=14.262 E(NCS )=0.000 E(NOE )=61.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.913 E(kin)=26.591 temperature=1.487 | | Etotal =40.178 grad(E)=0.145 E(BOND)=42.434 E(ANGL)=23.272 | | E(DIHE)=6.044 E(IMPR)=14.415 E(VDW )=29.384 E(ELEC)=51.301 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=9.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9401.875 E(kin)=5404.349 temperature=302.278 | | Etotal =-14806.224 grad(E)=26.919 E(BOND)=1926.984 E(ANGL)=1483.756 | | E(DIHE)=2892.846 E(IMPR)=296.896 E(VDW )=913.092 E(ELEC)=-22397.984 | | E(HARM)=0.000 E(CDIH)=13.779 E(NCS )=0.000 E(NOE )=64.407 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.032 E(kin)=47.727 temperature=2.669 | | Etotal =161.707 grad(E)=0.265 E(BOND)=42.249 E(ANGL)=38.466 | | E(DIHE)=11.690 E(IMPR)=23.369 E(VDW )=102.283 E(ELEC)=199.204 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=7.973 | | 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 739280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9716.188 E(kin)=5346.624 temperature=299.049 | | Etotal =-15062.812 grad(E)=26.584 E(BOND)=1907.544 E(ANGL)=1446.422 | | E(DIHE)=2901.512 E(IMPR)=278.129 E(VDW )=986.648 E(ELEC)=-22657.784 | | E(HARM)=0.000 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=61.681 | | 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)=-9671.428 E(kin)=5377.719 temperature=300.788 | | Etotal =-15049.147 grad(E)=26.604 E(BOND)=1901.425 E(ANGL)=1470.539 | | E(DIHE)=2888.499 E(IMPR)=279.077 E(VDW )=946.200 E(ELEC)=-22620.083 | | E(HARM)=0.000 E(CDIH)=12.779 E(NCS )=0.000 E(NOE )=72.415 | | 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)=38.778 E(kin)=26.479 temperature=1.481 | | Etotal =39.142 grad(E)=0.128 E(BOND)=33.103 E(ANGL)=22.684 | | E(DIHE)=6.393 E(IMPR)=7.104 E(VDW )=52.389 E(ELEC)=46.787 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=8.474 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9491.726 E(kin)=5395.472 temperature=301.781 | | Etotal =-14887.198 grad(E)=26.814 E(BOND)=1918.464 E(ANGL)=1479.351 | | E(DIHE)=2891.397 E(IMPR)=290.957 E(VDW )=924.128 E(ELEC)=-22472.017 | | E(HARM)=0.000 E(CDIH)=13.446 E(NCS )=0.000 E(NOE )=67.076 | | 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 150 steps ----------------------- | E(kin)+E(total)=201.798 E(kin)=43.702 temperature=2.444 | | Etotal =176.230 grad(E)=0.273 E(BOND)=41.236 E(ANGL)=34.594 | | E(DIHE)=10.437 E(IMPR)=21.248 E(VDW )=90.183 E(ELEC)=195.310 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=8.976 | | 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 741331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9742.179 E(kin)=5320.626 temperature=297.595 | | Etotal =-15062.805 grad(E)=26.483 E(BOND)=1877.738 E(ANGL)=1477.632 | | E(DIHE)=2890.783 E(IMPR)=277.163 E(VDW )=914.179 E(ELEC)=-22586.957 | | E(HARM)=0.000 E(CDIH)=13.987 E(NCS )=0.000 E(NOE )=72.670 | | 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)=-9777.432 E(kin)=5366.208 temperature=300.144 | | Etotal =-15143.641 grad(E)=26.459 E(BOND)=1892.559 E(ANGL)=1465.508 | | E(DIHE)=2893.621 E(IMPR)=273.160 E(VDW )=965.495 E(ELEC)=-22711.011 | | E(HARM)=0.000 E(CDIH)=15.478 E(NCS )=0.000 E(NOE )=61.551 | | 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)=43.688 E(kin)=38.563 temperature=2.157 | | Etotal =52.334 grad(E)=0.163 E(BOND)=31.277 E(ANGL)=20.012 | | E(DIHE)=7.197 E(IMPR)=13.412 E(VDW )=35.132 E(ELEC)=55.936 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9563.153 E(kin)=5388.156 temperature=301.372 | | Etotal =-14951.309 grad(E)=26.725 E(BOND)=1911.988 E(ANGL)=1475.890 | | E(DIHE)=2891.953 E(IMPR)=286.508 E(VDW )=934.470 E(ELEC)=-22531.766 | | E(HARM)=0.000 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=65.695 | | 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)=215.230 E(kin)=44.326 temperature=2.479 | | Etotal =190.547 grad(E)=0.294 E(BOND)=40.567 E(ANGL)=32.150 | | E(DIHE)=9.776 E(IMPR)=21.046 E(VDW )=82.032 E(ELEC)=200.254 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=8.995 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00628 0.01117 -0.00766 ang. mom. [amu A/ps] : -15343.85409 151800.84439 -61891.30877 kin. ener. [Kcal/mol] : 0.07989 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10050.556 E(kin)=4911.325 temperature=274.702 | | Etotal =-14961.882 grad(E)=26.660 E(BOND)=1846.582 E(ANGL)=1521.866 | | E(DIHE)=2890.783 E(IMPR)=365.009 E(VDW )=914.179 E(ELEC)=-22586.957 | | E(HARM)=0.000 E(CDIH)=13.987 E(NCS )=0.000 E(NOE )=72.670 | | 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 742598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10653.415 E(kin)=4968.921 temperature=277.923 | | Etotal =-15622.336 grad(E)=25.651 E(BOND)=1813.209 E(ANGL)=1357.765 | | E(DIHE)=2884.508 E(IMPR)=265.674 E(VDW )=1067.641 E(ELEC)=-23079.342 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=56.697 | | 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)=-10385.862 E(kin)=4991.762 temperature=279.201 | | Etotal =-15377.624 grad(E)=26.027 E(BOND)=1838.249 E(ANGL)=1410.852 | | E(DIHE)=2894.594 E(IMPR)=275.902 E(VDW )=973.419 E(ELEC)=-22851.214 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=65.261 | | 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)=184.508 E(kin)=27.782 temperature=1.554 | | Etotal =169.981 grad(E)=0.246 E(BOND)=31.840 E(ANGL)=36.628 | | E(DIHE)=5.887 E(IMPR)=23.553 E(VDW )=59.805 E(ELEC)=163.328 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10789.900 E(kin)=4899.094 temperature=274.018 | | Etotal =-15688.994 grad(E)=25.662 E(BOND)=1773.149 E(ANGL)=1346.194 | | E(DIHE)=2895.471 E(IMPR)=257.781 E(VDW )=1055.637 E(ELEC)=-23118.407 | | E(HARM)=0.000 E(CDIH)=15.932 E(NCS )=0.000 E(NOE )=85.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10738.377 E(kin)=4931.839 temperature=275.849 | | Etotal =-15670.216 grad(E)=25.590 E(BOND)=1812.903 E(ANGL)=1363.511 | | E(DIHE)=2888.351 E(IMPR)=267.458 E(VDW )=1096.044 E(ELEC)=-23182.883 | | E(HARM)=0.000 E(CDIH)=13.333 E(NCS )=0.000 E(NOE )=71.067 | | 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)=32.690 E(kin)=24.157 temperature=1.351 | | Etotal =33.628 grad(E)=0.106 E(BOND)=26.419 E(ANGL)=27.467 | | E(DIHE)=6.720 E(IMPR)=8.640 E(VDW )=27.794 E(ELEC)=39.641 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=7.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10562.120 E(kin)=4961.801 temperature=277.525 | | Etotal =-15523.920 grad(E)=25.808 E(BOND)=1825.576 E(ANGL)=1387.181 | | E(DIHE)=2891.473 E(IMPR)=271.680 E(VDW )=1034.732 E(ELEC)=-23017.048 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=68.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.505 E(kin)=39.691 temperature=2.220 | | Etotal =190.827 grad(E)=0.289 E(BOND)=31.882 E(ANGL)=40.104 | | E(DIHE)=7.047 E(IMPR)=18.235 E(VDW )=77.031 E(ELEC)=204.022 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=6.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10803.782 E(kin)=4928.515 temperature=275.663 | | Etotal =-15732.297 grad(E)=25.724 E(BOND)=1779.801 E(ANGL)=1368.705 | | E(DIHE)=2884.079 E(IMPR)=252.200 E(VDW )=1015.308 E(ELEC)=-23105.754 | | E(HARM)=0.000 E(CDIH)=13.172 E(NCS )=0.000 E(NOE )=60.192 | | 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)=-10794.374 E(kin)=4919.660 temperature=275.168 | | Etotal =-15714.034 grad(E)=25.541 E(BOND)=1804.714 E(ANGL)=1349.696 | | E(DIHE)=2901.650 E(IMPR)=251.817 E(VDW )=1044.887 E(ELEC)=-23139.560 | | E(HARM)=0.000 E(CDIH)=12.966 E(NCS )=0.000 E(NOE )=59.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.917 E(kin)=26.216 temperature=1.466 | | Etotal =26.336 grad(E)=0.127 E(BOND)=33.607 E(ANGL)=22.386 | | E(DIHE)=10.028 E(IMPR)=9.668 E(VDW )=19.556 E(ELEC)=32.268 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=6.637 | | 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)=-10639.538 E(kin)=4947.754 temperature=276.739 | | Etotal =-15587.292 grad(E)=25.719 E(BOND)=1818.622 E(ANGL)=1374.686 | | E(DIHE)=2894.865 E(IMPR)=265.059 E(VDW )=1038.117 E(ELEC)=-23057.885 | | E(HARM)=0.000 E(CDIH)=13.870 E(NCS )=0.000 E(NOE )=65.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.796 E(kin)=40.915 temperature=2.288 | | Etotal =180.387 grad(E)=0.278 E(BOND)=33.924 E(ANGL)=39.389 | | E(DIHE)=9.468 E(IMPR)=18.453 E(VDW )=64.080 E(ELEC)=177.291 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=7.677 | | 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 749458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10796.978 E(kin)=4958.640 temperature=277.348 | | Etotal =-15755.618 grad(E)=25.377 E(BOND)=1776.434 E(ANGL)=1381.790 | | E(DIHE)=2866.886 E(IMPR)=272.017 E(VDW )=1035.560 E(ELEC)=-23179.487 | | E(HARM)=0.000 E(CDIH)=22.305 E(NCS )=0.000 E(NOE )=68.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10840.256 E(kin)=4915.200 temperature=274.918 | | Etotal =-15755.456 grad(E)=25.486 E(BOND)=1796.421 E(ANGL)=1359.114 | | E(DIHE)=2874.279 E(IMPR)=257.472 E(VDW )=1005.167 E(ELEC)=-23123.836 | | E(HARM)=0.000 E(CDIH)=12.820 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.202 E(kin)=28.718 temperature=1.606 | | Etotal =39.652 grad(E)=0.169 E(BOND)=36.780 E(ANGL)=23.835 | | E(DIHE)=8.639 E(IMPR)=11.439 E(VDW )=16.806 E(ELEC)=31.283 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10689.717 E(kin)=4939.616 temperature=276.284 | | Etotal =-15629.333 grad(E)=25.661 E(BOND)=1813.072 E(ANGL)=1370.793 | | E(DIHE)=2889.718 E(IMPR)=263.162 E(VDW )=1029.879 E(ELEC)=-23074.373 | | E(HARM)=0.000 E(CDIH)=13.608 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.680 E(kin)=40.748 temperature=2.279 | | Etotal =173.494 grad(E)=0.274 E(BOND)=35.968 E(ANGL)=36.758 | | E(DIHE)=12.859 E(IMPR)=17.289 E(VDW )=57.912 E(ELEC)=156.953 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=7.104 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.03089 -0.00250 0.02322 ang. mom. [amu A/ps] :-179867.33567 131838.56143 186398.27899 kin. ener. [Kcal/mol] : 0.53746 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11150.874 E(kin)=4502.409 temperature=251.830 | | Etotal =-15653.283 grad(E)=25.709 E(BOND)=1749.649 E(ANGL)=1425.021 | | E(DIHE)=2866.886 E(IMPR)=357.905 E(VDW )=1035.560 E(ELEC)=-23179.487 | | E(HARM)=0.000 E(CDIH)=22.305 E(NCS )=0.000 E(NOE )=68.878 | | 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 752146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11675.981 E(kin)=4461.422 temperature=249.538 | | Etotal =-16137.403 grad(E)=24.960 E(BOND)=1689.437 E(ANGL)=1302.012 | | E(DIHE)=2890.747 E(IMPR)=245.823 E(VDW )=1077.018 E(ELEC)=-23423.044 | | E(HARM)=0.000 E(CDIH)=13.956 E(NCS )=0.000 E(NOE )=66.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11459.649 E(kin)=4532.933 temperature=253.537 | | Etotal =-15992.581 grad(E)=25.043 E(BOND)=1746.940 E(ANGL)=1315.721 | | E(DIHE)=2877.789 E(IMPR)=262.297 E(VDW )=1068.435 E(ELEC)=-23343.706 | | E(HARM)=0.000 E(CDIH)=13.317 E(NCS )=0.000 E(NOE )=66.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.721 E(kin)=32.582 temperature=1.822 | | Etotal =152.051 grad(E)=0.250 E(BOND)=24.242 E(ANGL)=47.389 | | E(DIHE)=8.337 E(IMPR)=18.193 E(VDW )=12.662 E(ELEC)=92.080 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=8.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11844.470 E(kin)=4480.066 temperature=250.580 | | Etotal =-16324.536 grad(E)=24.742 E(BOND)=1689.786 E(ANGL)=1232.559 | | E(DIHE)=2886.362 E(IMPR)=244.966 E(VDW )=1081.779 E(ELEC)=-23546.275 | | E(HARM)=0.000 E(CDIH)=15.269 E(NCS )=0.000 E(NOE )=71.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11738.523 E(kin)=4491.480 temperature=251.219 | | Etotal =-16230.004 grad(E)=24.678 E(BOND)=1717.485 E(ANGL)=1250.900 | | E(DIHE)=2899.133 E(IMPR)=250.552 E(VDW )=1054.282 E(ELEC)=-23478.339 | | E(HARM)=0.000 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=60.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.268 E(kin)=28.432 temperature=1.590 | | Etotal =61.399 grad(E)=0.208 E(BOND)=27.014 E(ANGL)=16.814 | | E(DIHE)=7.353 E(IMPR)=11.426 E(VDW )=22.694 E(ELEC)=67.283 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11599.086 E(kin)=4512.207 temperature=252.378 | | Etotal =-16111.293 grad(E)=24.860 E(BOND)=1732.213 E(ANGL)=1283.311 | | E(DIHE)=2888.461 E(IMPR)=256.425 E(VDW )=1061.358 E(ELEC)=-23411.022 | | E(HARM)=0.000 E(CDIH)=14.210 E(NCS )=0.000 E(NOE )=63.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.735 E(kin)=36.940 temperature=2.066 | | Etotal =165.943 grad(E)=0.293 E(BOND)=29.591 E(ANGL)=48.111 | | E(DIHE)=13.254 E(IMPR)=16.287 E(VDW )=19.692 E(ELEC)=105.045 | | E(HARM)=0.000 E(CDIH)=4.316 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 752554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11940.389 E(kin)=4523.941 temperature=253.034 | | Etotal =-16464.330 grad(E)=24.240 E(BOND)=1626.260 E(ANGL)=1246.714 | | E(DIHE)=2888.897 E(IMPR)=245.796 E(VDW )=1194.194 E(ELEC)=-23742.730 | | E(HARM)=0.000 E(CDIH)=15.364 E(NCS )=0.000 E(NOE )=61.175 | | 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)=-11892.148 E(kin)=4481.441 temperature=250.657 | | Etotal =-16373.589 grad(E)=24.500 E(BOND)=1717.080 E(ANGL)=1230.419 | | E(DIHE)=2878.319 E(IMPR)=253.902 E(VDW )=1192.447 E(ELEC)=-23727.783 | | E(HARM)=0.000 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=69.362 | | 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)=29.352 E(kin)=22.486 temperature=1.258 | | Etotal =38.990 grad(E)=0.179 E(BOND)=31.184 E(ANGL)=19.998 | | E(DIHE)=5.932 E(IMPR)=8.621 E(VDW )=34.851 E(ELEC)=59.743 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=6.494 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11696.773 E(kin)=4501.951 temperature=251.804 | | Etotal =-16198.725 grad(E)=24.740 E(BOND)=1727.168 E(ANGL)=1265.680 | | E(DIHE)=2885.080 E(IMPR)=255.584 E(VDW )=1105.054 E(ELEC)=-23516.609 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=65.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.445 E(kin)=35.897 temperature=2.008 | | Etotal =184.807 grad(E)=0.311 E(BOND)=30.964 E(ANGL)=47.938 | | E(DIHE)=12.317 E(IMPR)=14.249 E(VDW )=66.948 E(ELEC)=175.622 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=7.415 | | 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 754294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11954.683 E(kin)=4452.145 temperature=249.019 | | Etotal =-16406.828 grad(E)=24.468 E(BOND)=1682.760 E(ANGL)=1251.990 | | E(DIHE)=2866.904 E(IMPR)=253.928 E(VDW )=1158.299 E(ELEC)=-23707.330 | | E(HARM)=0.000 E(CDIH)=16.295 E(NCS )=0.000 E(NOE )=70.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11984.906 E(kin)=4470.267 temperature=250.032 | | Etotal =-16455.173 grad(E)=24.396 E(BOND)=1704.013 E(ANGL)=1217.866 | | E(DIHE)=2883.873 E(IMPR)=244.932 E(VDW )=1148.777 E(ELEC)=-23736.342 | | E(HARM)=0.000 E(CDIH)=16.652 E(NCS )=0.000 E(NOE )=65.056 | | 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)=21.787 E(kin)=25.460 temperature=1.424 | | Etotal =31.149 grad(E)=0.165 E(BOND)=32.564 E(ANGL)=20.731 | | E(DIHE)=6.794 E(IMPR)=11.781 E(VDW )=14.696 E(ELEC)=32.611 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=6.526 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11768.806 E(kin)=4494.030 temperature=251.361 | | Etotal =-16262.837 grad(E)=24.654 E(BOND)=1721.380 E(ANGL)=1253.727 | | E(DIHE)=2884.778 E(IMPR)=252.921 E(VDW )=1115.985 E(ELEC)=-23571.542 | | E(HARM)=0.000 E(CDIH)=14.434 E(NCS )=0.000 E(NOE )=65.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=218.288 E(kin)=36.286 temperature=2.030 | | Etotal =195.420 grad(E)=0.319 E(BOND)=32.935 E(ANGL)=47.536 | | E(DIHE)=11.207 E(IMPR)=14.431 E(VDW )=61.433 E(ELEC)=180.143 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=7.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.00178 0.00578 0.01068 ang. mom. [amu A/ps] :-144251.05852-231021.12245 -84113.70366 kin. ener. [Kcal/mol] : 0.05399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12234.200 E(kin)=4078.659 temperature=228.129 | | Etotal =-16312.859 grad(E)=25.066 E(BOND)=1656.367 E(ANGL)=1293.181 | | E(DIHE)=2866.904 E(IMPR)=333.100 E(VDW )=1158.299 E(ELEC)=-23707.330 | | E(HARM)=0.000 E(CDIH)=16.295 E(NCS )=0.000 E(NOE )=70.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12843.603 E(kin)=4046.597 temperature=226.335 | | Etotal =-16890.200 grad(E)=23.433 E(BOND)=1636.680 E(ANGL)=1127.472 | | E(DIHE)=2862.627 E(IMPR)=249.845 E(VDW )=1187.992 E(ELEC)=-24036.205 | | E(HARM)=0.000 E(CDIH)=13.785 E(NCS )=0.000 E(NOE )=67.604 | | 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)=-12606.522 E(kin)=4095.505 temperature=229.071 | | Etotal =-16702.026 grad(E)=24.074 E(BOND)=1653.304 E(ANGL)=1157.910 | | E(DIHE)=2875.507 E(IMPR)=259.839 E(VDW )=1119.367 E(ELEC)=-23850.235 | | E(HARM)=0.000 E(CDIH)=17.684 E(NCS )=0.000 E(NOE )=64.597 | | 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)=175.580 E(kin)=37.069 temperature=2.073 | | Etotal =146.611 grad(E)=0.301 E(BOND)=35.655 E(ANGL)=32.714 | | E(DIHE)=7.750 E(IMPR)=14.362 E(VDW )=32.233 E(ELEC)=94.301 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=4.821 | | 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 756535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12920.111 E(kin)=4017.976 temperature=224.735 | | Etotal =-16938.088 grad(E)=23.770 E(BOND)=1656.271 E(ANGL)=1104.497 | | E(DIHE)=2872.624 E(IMPR)=237.327 E(VDW )=1306.001 E(ELEC)=-24188.354 | | E(HARM)=0.000 E(CDIH)=11.977 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12887.692 E(kin)=4032.158 temperature=225.528 | | Etotal =-16919.850 grad(E)=23.715 E(BOND)=1639.458 E(ANGL)=1113.050 | | E(DIHE)=2870.828 E(IMPR)=241.857 E(VDW )=1251.283 E(ELEC)=-24117.350 | | E(HARM)=0.000 E(CDIH)=13.667 E(NCS )=0.000 E(NOE )=67.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.301 E(kin)=21.828 temperature=1.221 | | Etotal =25.283 grad(E)=0.175 E(BOND)=28.750 E(ANGL)=22.869 | | E(DIHE)=5.189 E(IMPR)=8.982 E(VDW )=24.183 E(ELEC)=32.884 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=6.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12747.107 E(kin)=4063.831 temperature=227.299 | | Etotal =-16810.938 grad(E)=23.894 E(BOND)=1646.381 E(ANGL)=1135.480 | | E(DIHE)=2873.168 E(IMPR)=250.848 E(VDW )=1185.325 E(ELEC)=-23983.792 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=65.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.055 E(kin)=43.915 temperature=2.456 | | Etotal =151.422 grad(E)=0.305 E(BOND)=33.119 E(ANGL)=36.052 | | E(DIHE)=6.998 E(IMPR)=14.977 E(VDW )=71.849 E(ELEC)=151.078 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=5.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12978.466 E(kin)=4026.981 temperature=225.238 | | Etotal =-17005.447 grad(E)=23.473 E(BOND)=1632.773 E(ANGL)=1078.945 | | E(DIHE)=2881.988 E(IMPR)=236.381 E(VDW )=1307.797 E(ELEC)=-24210.061 | | E(HARM)=0.000 E(CDIH)=11.463 E(NCS )=0.000 E(NOE )=55.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12947.539 E(kin)=4029.962 temperature=225.405 | | Etotal =-16977.501 grad(E)=23.603 E(BOND)=1623.956 E(ANGL)=1092.669 | | E(DIHE)=2887.846 E(IMPR)=237.816 E(VDW )=1335.851 E(ELEC)=-24231.956 | | E(HARM)=0.000 E(CDIH)=15.114 E(NCS )=0.000 E(NOE )=61.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.618 E(kin)=16.389 temperature=0.917 | | Etotal =25.435 grad(E)=0.140 E(BOND)=28.838 E(ANGL)=13.602 | | E(DIHE)=6.781 E(IMPR)=8.004 E(VDW )=11.892 E(ELEC)=28.746 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=5.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12813.918 E(kin)=4052.541 temperature=226.668 | | Etotal =-16866.459 grad(E)=23.797 E(BOND)=1638.906 E(ANGL)=1121.210 | | E(DIHE)=2878.060 E(IMPR)=246.504 E(VDW )=1235.500 E(ELEC)=-24066.513 | | E(HARM)=0.000 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=64.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.643 E(kin)=40.375 temperature=2.258 | | Etotal =147.196 grad(E)=0.296 E(BOND)=33.469 E(ANGL)=36.544 | | E(DIHE)=9.790 E(IMPR)=14.444 E(VDW )=92.325 E(ELEC)=170.814 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=6.146 | | 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 759135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12998.147 E(kin)=4039.812 temperature=225.956 | | Etotal =-17037.959 grad(E)=23.351 E(BOND)=1604.877 E(ANGL)=1090.016 | | E(DIHE)=2863.070 E(IMPR)=233.957 E(VDW )=1165.836 E(ELEC)=-24082.326 | | E(HARM)=0.000 E(CDIH)=16.554 E(NCS )=0.000 E(NOE )=70.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12970.308 E(kin)=4025.060 temperature=225.131 | | Etotal =-16995.368 grad(E)=23.556 E(BOND)=1624.939 E(ANGL)=1107.374 | | E(DIHE)=2879.264 E(IMPR)=230.674 E(VDW )=1236.342 E(ELEC)=-24148.496 | | E(HARM)=0.000 E(CDIH)=13.983 E(NCS )=0.000 E(NOE )=60.551 | | 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)=19.707 E(kin)=25.014 temperature=1.399 | | Etotal =31.317 grad(E)=0.159 E(BOND)=33.366 E(ANGL)=15.800 | | E(DIHE)=8.340 E(IMPR)=10.065 E(VDW )=36.768 E(ELEC)=43.284 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=6.803 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12853.015 E(kin)=4045.671 temperature=226.284 | | Etotal =-16898.686 grad(E)=23.737 E(BOND)=1635.414 E(ANGL)=1117.751 | | E(DIHE)=2878.361 E(IMPR)=242.546 E(VDW )=1235.711 E(ELEC)=-24087.009 | | E(HARM)=0.000 E(CDIH)=15.112 E(NCS )=0.000 E(NOE )=63.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.754 E(kin)=38.995 temperature=2.181 | | Etotal =140.039 grad(E)=0.288 E(BOND)=33.986 E(ANGL)=33.164 | | E(DIHE)=9.463 E(IMPR)=15.126 E(VDW )=82.043 E(ELEC)=153.661 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=6.531 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.02323 -0.00959 -0.00027 ang. mom. [amu A/ps] : -56087.11812-125768.59725 2619.99651 kin. ener. [Kcal/mol] : 0.22636 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13476.692 E(kin)=3529.959 temperature=197.439 | | Etotal =-17006.650 grad(E)=23.493 E(BOND)=1582.073 E(ANGL)=1125.961 | | E(DIHE)=2863.070 E(IMPR)=252.125 E(VDW )=1165.836 E(ELEC)=-24082.326 | | E(HARM)=0.000 E(CDIH)=16.554 E(NCS )=0.000 E(NOE )=70.057 | | 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 760368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13866.616 E(kin)=3597.141 temperature=201.196 | | Etotal =-17463.757 grad(E)=22.725 E(BOND)=1584.005 E(ANGL)=1014.649 | | E(DIHE)=2865.869 E(IMPR)=210.264 E(VDW )=1305.337 E(ELEC)=-24508.079 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=56.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13703.607 E(kin)=3624.690 temperature=202.737 | | Etotal =-17328.297 grad(E)=23.017 E(BOND)=1555.877 E(ANGL)=1049.687 | | E(DIHE)=2872.989 E(IMPR)=221.794 E(VDW )=1207.222 E(ELEC)=-24314.695 | | E(HARM)=0.000 E(CDIH)=14.335 E(NCS )=0.000 E(NOE )=64.495 | | 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 50 steps ----------------------- | E(kin)+E(total)=148.722 E(kin)=37.720 temperature=2.110 | | Etotal =138.453 grad(E)=0.248 E(BOND)=28.721 E(ANGL)=34.617 | | E(DIHE)=5.594 E(IMPR)=9.454 E(VDW )=41.776 E(ELEC)=130.764 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13983.706 E(kin)=3588.992 temperature=200.741 | | Etotal =-17572.698 grad(E)=22.523 E(BOND)=1552.798 E(ANGL)=1042.409 | | E(DIHE)=2859.285 E(IMPR)=215.083 E(VDW )=1357.200 E(ELEC)=-24672.390 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=58.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13943.116 E(kin)=3589.898 temperature=200.791 | | Etotal =-17533.014 grad(E)=22.651 E(BOND)=1538.119 E(ANGL)=1023.868 | | E(DIHE)=2869.275 E(IMPR)=215.397 E(VDW )=1323.456 E(ELEC)=-24578.236 | | E(HARM)=0.000 E(CDIH)=13.781 E(NCS )=0.000 E(NOE )=61.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.208 E(kin)=26.691 temperature=1.493 | | Etotal =47.178 grad(E)=0.149 E(BOND)=31.260 E(ANGL)=22.135 | | E(DIHE)=6.102 E(IMPR)=8.255 E(VDW )=21.021 E(ELEC)=53.404 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13823.362 E(kin)=3607.294 temperature=201.764 | | Etotal =-17430.656 grad(E)=22.834 E(BOND)=1546.998 E(ANGL)=1036.778 | | E(DIHE)=2871.132 E(IMPR)=218.595 E(VDW )=1265.339 E(ELEC)=-24446.466 | | E(HARM)=0.000 E(CDIH)=14.058 E(NCS )=0.000 E(NOE )=62.910 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.689 E(kin)=37.017 temperature=2.070 | | Etotal =145.516 grad(E)=0.274 E(BOND)=31.303 E(ANGL)=31.793 | | E(DIHE)=6.141 E(IMPR)=9.434 E(VDW )=66.867 E(ELEC)=165.345 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14034.963 E(kin)=3560.775 temperature=199.162 | | Etotal =-17595.738 grad(E)=22.351 E(BOND)=1568.697 E(ANGL)=1039.325 | | E(DIHE)=2850.176 E(IMPR)=230.318 E(VDW )=1452.753 E(ELEC)=-24807.967 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=57.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14013.930 E(kin)=3581.286 temperature=200.310 | | Etotal =-17595.215 grad(E)=22.528 E(BOND)=1536.500 E(ANGL)=1013.430 | | E(DIHE)=2861.643 E(IMPR)=215.464 E(VDW )=1379.940 E(ELEC)=-24677.473 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=61.407 | | 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)=12.511 E(kin)=22.903 temperature=1.281 | | Etotal =24.641 grad(E)=0.237 E(BOND)=33.782 E(ANGL)=20.641 | | E(DIHE)=4.402 E(IMPR)=8.266 E(VDW )=40.756 E(ELEC)=63.224 | | E(HARM)=0.000 E(CDIH)=2.552 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 150 steps ----------------------------- | E(kin)+E(total)=-13886.884 E(kin)=3598.625 temperature=201.279 | | Etotal =-17485.509 grad(E)=22.732 E(BOND)=1543.499 E(ANGL)=1028.995 | | E(DIHE)=2867.969 E(IMPR)=217.552 E(VDW )=1303.539 E(ELEC)=-24523.468 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=62.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.523 E(kin)=35.194 temperature=1.969 | | Etotal =142.607 grad(E)=0.300 E(BOND)=32.529 E(ANGL)=30.611 | | E(DIHE)=7.184 E(IMPR)=9.181 E(VDW )=80.330 E(ELEC)=177.249 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=4.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14134.401 E(kin)=3629.794 temperature=203.023 | | Etotal =-17764.195 grad(E)=22.017 E(BOND)=1478.154 E(ANGL)=1004.302 | | E(DIHE)=2849.192 E(IMPR)=214.126 E(VDW )=1393.293 E(ELEC)=-24773.729 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=61.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14057.286 E(kin)=3589.497 temperature=200.769 | | Etotal =-17646.783 grad(E)=22.437 E(BOND)=1527.147 E(ANGL)=1019.492 | | E(DIHE)=2861.407 E(IMPR)=216.644 E(VDW )=1418.296 E(ELEC)=-24767.648 | | E(HARM)=0.000 E(CDIH)=13.235 E(NCS )=0.000 E(NOE )=64.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.231 E(kin)=31.783 temperature=1.778 | | Etotal =51.138 grad(E)=0.220 E(BOND)=35.770 E(ANGL)=22.479 | | E(DIHE)=9.379 E(IMPR)=7.704 E(VDW )=15.880 E(ELEC)=40.050 | | E(HARM)=0.000 E(CDIH)=2.709 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 200 steps ----------------------------- | E(kin)+E(total)=-13929.485 E(kin)=3596.343 temperature=201.152 | | Etotal =-17525.828 grad(E)=22.658 E(BOND)=1539.411 E(ANGL)=1026.620 | | E(DIHE)=2866.328 E(IMPR)=217.325 E(VDW )=1332.229 E(ELEC)=-24584.513 | | E(HARM)=0.000 E(CDIH)=13.806 E(NCS )=0.000 E(NOE )=62.967 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.208 E(kin)=34.600 temperature=1.935 | | Etotal =144.163 grad(E)=0.309 E(BOND)=34.112 E(ANGL)=29.087 | | E(DIHE)=8.293 E(IMPR)=8.843 E(VDW )=85.860 E(ELEC)=187.466 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=4.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.02391 0.00124 0.01978 ang. mom. [amu A/ps] : 36040.62909 -36583.61670 73564.83986 kin. ener. [Kcal/mol] : 0.34575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14629.239 E(kin)=3113.391 temperature=174.139 | | Etotal =-17742.631 grad(E)=22.090 E(BOND)=1458.096 E(ANGL)=1038.925 | | E(DIHE)=2849.192 E(IMPR)=221.125 E(VDW )=1393.293 E(ELEC)=-24773.729 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=61.314 | | 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 767829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14988.060 E(kin)=3133.978 temperature=175.291 | | Etotal =-18122.038 grad(E)=21.086 E(BOND)=1445.707 E(ANGL)=910.807 | | E(DIHE)=2850.720 E(IMPR)=214.306 E(VDW )=1438.777 E(ELEC)=-25049.239 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=56.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14846.523 E(kin)=3172.567 temperature=177.449 | | Etotal =-18019.090 grad(E)=21.356 E(BOND)=1452.130 E(ANGL)=943.609 | | E(DIHE)=2860.079 E(IMPR)=200.760 E(VDW )=1380.736 E(ELEC)=-24928.666 | | E(HARM)=0.000 E(CDIH)=10.808 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.641 E(kin)=32.945 temperature=1.843 | | Etotal =110.156 grad(E)=0.274 E(BOND)=26.689 E(ANGL)=29.817 | | E(DIHE)=5.434 E(IMPR)=6.703 E(VDW )=19.546 E(ELEC)=72.846 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=6.978 | | 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 768109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15113.429 E(kin)=3146.070 temperature=175.967 | | Etotal =-18259.498 grad(E)=20.788 E(BOND)=1466.361 E(ANGL)=932.322 | | E(DIHE)=2857.164 E(IMPR)=195.028 E(VDW )=1485.337 E(ELEC)=-25260.718 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=56.623 | | 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)=-15040.311 E(kin)=3144.096 temperature=175.856 | | Etotal =-18184.407 grad(E)=21.076 E(BOND)=1442.266 E(ANGL)=915.636 | | E(DIHE)=2861.105 E(IMPR)=199.953 E(VDW )=1455.773 E(ELEC)=-25132.982 | | E(HARM)=0.000 E(CDIH)=13.944 E(NCS )=0.000 E(NOE )=59.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.417 E(kin)=19.882 temperature=1.112 | | Etotal =46.657 grad(E)=0.209 E(BOND)=23.631 E(ANGL)=18.570 | | E(DIHE)=4.580 E(IMPR)=7.982 E(VDW )=12.189 E(ELEC)=60.439 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=3.158 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14943.417 E(kin)=3158.331 temperature=176.653 | | Etotal =-18101.749 grad(E)=21.216 E(BOND)=1447.198 E(ANGL)=929.622 | | E(DIHE)=2860.592 E(IMPR)=200.356 E(VDW )=1418.254 E(ELEC)=-25030.824 | | E(HARM)=0.000 E(CDIH)=12.376 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)=132.988 E(kin)=30.708 temperature=1.718 | | Etotal =118.271 grad(E)=0.281 E(BOND)=25.684 E(ANGL)=28.506 | | E(DIHE)=5.052 E(IMPR)=7.381 E(VDW )=40.901 E(ELEC)=122.131 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=5.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15113.252 E(kin)=3141.466 temperature=175.709 | | Etotal =-18254.718 grad(E)=20.768 E(BOND)=1453.607 E(ANGL)=928.708 | | E(DIHE)=2866.736 E(IMPR)=192.770 E(VDW )=1444.304 E(ELEC)=-25209.114 | | E(HARM)=0.000 E(CDIH)=11.263 E(NCS )=0.000 E(NOE )=57.008 | | 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)=-15124.264 E(kin)=3128.749 temperature=174.998 | | Etotal =-18253.014 grad(E)=20.939 E(BOND)=1431.245 E(ANGL)=919.867 | | E(DIHE)=2865.792 E(IMPR)=187.332 E(VDW )=1458.151 E(ELEC)=-25183.850 | | E(HARM)=0.000 E(CDIH)=10.084 E(NCS )=0.000 E(NOE )=58.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.256 E(kin)=20.503 temperature=1.147 | | Etotal =21.811 grad(E)=0.193 E(BOND)=24.792 E(ANGL)=19.499 | | E(DIHE)=4.008 E(IMPR)=7.699 E(VDW )=30.301 E(ELEC)=44.324 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=4.108 | | 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)=-15003.700 E(kin)=3148.471 temperature=176.101 | | Etotal =-18152.170 grad(E)=21.124 E(BOND)=1441.880 E(ANGL)=926.371 | | E(DIHE)=2862.325 E(IMPR)=196.015 E(VDW )=1431.553 E(ELEC)=-25081.833 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=59.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.156 E(kin)=31.036 temperature=1.736 | | Etotal =120.700 grad(E)=0.287 E(BOND)=26.481 E(ANGL)=26.260 | | E(DIHE)=5.327 E(IMPR)=9.684 E(VDW )=42.131 E(ELEC)=125.708 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15156.660 E(kin)=3122.716 temperature=174.661 | | Etotal =-18279.376 grad(E)=20.717 E(BOND)=1438.302 E(ANGL)=918.485 | | E(DIHE)=2855.454 E(IMPR)=195.141 E(VDW )=1517.422 E(ELEC)=-25283.832 | | E(HARM)=0.000 E(CDIH)=11.408 E(NCS )=0.000 E(NOE )=68.243 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15139.556 E(kin)=3133.610 temperature=175.270 | | Etotal =-18273.166 grad(E)=20.894 E(BOND)=1432.815 E(ANGL)=912.474 | | E(DIHE)=2860.882 E(IMPR)=192.179 E(VDW )=1498.961 E(ELEC)=-25242.447 | | E(HARM)=0.000 E(CDIH)=10.676 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.758 E(kin)=12.788 temperature=0.715 | | Etotal =15.473 grad(E)=0.137 E(BOND)=26.460 E(ANGL)=15.738 | | E(DIHE)=3.820 E(IMPR)=5.289 E(VDW )=20.768 E(ELEC)=44.881 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=4.845 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15037.664 E(kin)=3144.756 temperature=175.893 | | Etotal =-18182.419 grad(E)=21.066 E(BOND)=1439.614 E(ANGL)=922.896 | | E(DIHE)=2861.965 E(IMPR)=195.056 E(VDW )=1448.405 E(ELEC)=-25121.986 | | E(HARM)=0.000 E(CDIH)=11.378 E(NCS )=0.000 E(NOE )=60.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.479 E(kin)=28.368 temperature=1.587 | | Etotal =117.181 grad(E)=0.276 E(BOND)=26.765 E(ANGL)=24.806 | | E(DIHE)=5.032 E(IMPR)=8.949 E(VDW )=47.865 E(ELEC)=131.120 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=5.129 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00228 -0.03331 -0.00366 ang. mom. [amu A/ps] :-160632.05166 148363.33775 58604.16157 kin. ener. [Kcal/mol] : 0.40422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15558.355 E(kin)=2691.141 temperature=150.522 | | Etotal =-18249.496 grad(E)=20.861 E(BOND)=1428.056 E(ANGL)=950.559 | | E(DIHE)=2855.454 E(IMPR)=203.195 E(VDW )=1517.422 E(ELEC)=-25283.832 | | E(HARM)=0.000 E(CDIH)=11.408 E(NCS )=0.000 E(NOE )=68.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16002.640 E(kin)=2706.565 temperature=151.384 | | Etotal =-18709.205 grad(E)=19.543 E(BOND)=1375.610 E(ANGL)=844.793 | | E(DIHE)=2858.914 E(IMPR)=175.980 E(VDW )=1442.951 E(ELEC)=-25476.137 | | E(HARM)=0.000 E(CDIH)=15.203 E(NCS )=0.000 E(NOE )=53.481 | | 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)=-15833.268 E(kin)=2736.060 temperature=153.034 | | Etotal =-18569.328 grad(E)=19.906 E(BOND)=1360.613 E(ANGL)=856.650 | | E(DIHE)=2857.285 E(IMPR)=184.251 E(VDW )=1467.885 E(ELEC)=-25364.924 | | E(HARM)=0.000 E(CDIH)=11.667 E(NCS )=0.000 E(NOE )=57.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.751 E(kin)=29.391 temperature=1.644 | | Etotal =114.683 grad(E)=0.329 E(BOND)=37.988 E(ANGL)=25.830 | | E(DIHE)=4.159 E(IMPR)=8.812 E(VDW )=17.633 E(ELEC)=73.593 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=3.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16124.140 E(kin)=2725.133 temperature=152.423 | | Etotal =-18849.273 grad(E)=19.236 E(BOND)=1352.957 E(ANGL)=806.740 | | E(DIHE)=2851.010 E(IMPR)=172.017 E(VDW )=1538.062 E(ELEC)=-25640.782 | | E(HARM)=0.000 E(CDIH)=11.870 E(NCS )=0.000 E(NOE )=58.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16058.220 E(kin)=2697.004 temperature=150.850 | | Etotal =-18755.224 grad(E)=19.532 E(BOND)=1338.758 E(ANGL)=835.201 | | E(DIHE)=2854.970 E(IMPR)=179.791 E(VDW )=1478.562 E(ELEC)=-25512.815 | | E(HARM)=0.000 E(CDIH)=11.257 E(NCS )=0.000 E(NOE )=59.050 | | 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)=31.187 E(kin)=19.288 temperature=1.079 | | Etotal =39.942 grad(E)=0.218 E(BOND)=30.685 E(ANGL)=18.166 | | E(DIHE)=3.063 E(IMPR)=6.080 E(VDW )=32.464 E(ELEC)=70.330 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=2.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15945.744 E(kin)=2716.532 temperature=151.942 | | Etotal =-18662.276 grad(E)=19.719 E(BOND)=1349.686 E(ANGL)=845.926 | | E(DIHE)=2856.127 E(IMPR)=182.021 E(VDW )=1473.224 E(ELEC)=-25438.869 | | E(HARM)=0.000 E(CDIH)=11.462 E(NCS )=0.000 E(NOE )=58.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.504 E(kin)=31.611 temperature=1.768 | | Etotal =126.543 grad(E)=0.336 E(BOND)=36.218 E(ANGL)=24.771 | | E(DIHE)=3.831 E(IMPR)=7.892 E(VDW )=26.663 E(ELEC)=103.194 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16134.249 E(kin)=2678.910 temperature=149.838 | | Etotal =-18813.159 grad(E)=19.176 E(BOND)=1309.027 E(ANGL)=808.984 | | E(DIHE)=2851.216 E(IMPR)=174.394 E(VDW )=1576.837 E(ELEC)=-25605.350 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=58.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16137.501 E(kin)=2681.517 temperature=149.983 | | Etotal =-18819.019 grad(E)=19.458 E(BOND)=1331.240 E(ANGL)=812.184 | | E(DIHE)=2850.059 E(IMPR)=176.147 E(VDW )=1575.661 E(ELEC)=-25636.812 | | E(HARM)=0.000 E(CDIH)=14.145 E(NCS )=0.000 E(NOE )=58.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.026 E(kin)=17.905 temperature=1.001 | | Etotal =19.315 grad(E)=0.235 E(BOND)=39.216 E(ANGL)=17.207 | | E(DIHE)=4.063 E(IMPR)=5.741 E(VDW )=11.640 E(ELEC)=35.316 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=2.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16009.663 E(kin)=2704.861 temperature=151.289 | | Etotal =-18714.524 grad(E)=19.632 E(BOND)=1343.537 E(ANGL)=834.679 | | E(DIHE)=2854.105 E(IMPR)=180.063 E(VDW )=1507.369 E(ELEC)=-25504.850 | | E(HARM)=0.000 E(CDIH)=12.356 E(NCS )=0.000 E(NOE )=58.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.935 E(kin)=32.334 temperature=1.809 | | Etotal =127.512 grad(E)=0.330 E(BOND)=38.246 E(ANGL)=27.582 | | E(DIHE)=4.845 E(IMPR)=7.757 E(VDW )=53.394 E(ELEC)=127.366 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=3.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16157.165 E(kin)=2686.006 temperature=150.234 | | Etotal =-18843.170 grad(E)=19.423 E(BOND)=1275.908 E(ANGL)=824.085 | | E(DIHE)=2836.423 E(IMPR)=183.609 E(VDW )=1474.899 E(ELEC)=-25511.588 | | E(HARM)=0.000 E(CDIH)=13.960 E(NCS )=0.000 E(NOE )=59.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16141.146 E(kin)=2685.522 temperature=150.207 | | Etotal =-18826.668 grad(E)=19.434 E(BOND)=1327.199 E(ANGL)=824.099 | | E(DIHE)=2843.417 E(IMPR)=176.871 E(VDW )=1534.191 E(ELEC)=-25604.557 | | E(HARM)=0.000 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=60.867 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.694 E(kin)=14.754 temperature=0.825 | | Etotal =21.177 grad(E)=0.155 E(BOND)=35.778 E(ANGL)=15.791 | | E(DIHE)=4.428 E(IMPR)=6.151 E(VDW )=26.651 E(ELEC)=37.379 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16042.534 E(kin)=2700.026 temperature=151.019 | | Etotal =-18742.560 grad(E)=19.583 E(BOND)=1339.452 E(ANGL)=832.034 | | E(DIHE)=2851.433 E(IMPR)=179.265 E(VDW )=1514.075 E(ELEC)=-25529.777 | | E(HARM)=0.000 E(CDIH)=12.078 E(NCS )=0.000 E(NOE )=58.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.584 E(kin)=30.144 temperature=1.686 | | Etotal =121.098 grad(E)=0.308 E(BOND)=38.303 E(ANGL)=25.571 | | E(DIHE)=6.627 E(IMPR)=7.517 E(VDW )=49.504 E(ELEC)=119.916 | | E(HARM)=0.000 E(CDIH)=2.467 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00147 -0.01100 -0.00359 ang. mom. [amu A/ps] : 45548.23522 -46565.59746 -48100.96869 kin. ener. [Kcal/mol] : 0.04879 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16555.647 E(kin)=2251.781 temperature=125.947 | | Etotal =-18807.427 grad(E)=19.617 E(BOND)=1275.908 E(ANGL)=853.897 | | E(DIHE)=2836.423 E(IMPR)=189.540 E(VDW )=1474.899 E(ELEC)=-25511.588 | | E(HARM)=0.000 E(CDIH)=13.960 E(NCS )=0.000 E(NOE )=59.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17052.788 E(kin)=2237.936 temperature=125.173 | | Etotal =-19290.725 grad(E)=18.201 E(BOND)=1239.407 E(ANGL)=744.173 | | E(DIHE)=2845.929 E(IMPR)=152.643 E(VDW )=1630.651 E(ELEC)=-25971.103 | | E(HARM)=0.000 E(CDIH)=12.037 E(NCS )=0.000 E(NOE )=55.538 | | 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)=-16861.391 E(kin)=2294.960 temperature=128.362 | | Etotal =-19156.351 grad(E)=18.412 E(BOND)=1256.525 E(ANGL)=753.347 | | E(DIHE)=2842.255 E(IMPR)=165.168 E(VDW )=1527.966 E(ELEC)=-25773.445 | | E(HARM)=0.000 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=60.608 | | 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)=154.837 E(kin)=33.454 temperature=1.871 | | Etotal =132.757 grad(E)=0.369 E(BOND)=21.216 E(ANGL)=28.068 | | E(DIHE)=5.769 E(IMPR)=6.908 E(VDW )=49.533 E(ELEC)=135.141 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=5.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17170.191 E(kin)=2246.454 temperature=125.649 | | Etotal =-19416.645 grad(E)=17.627 E(BOND)=1245.708 E(ANGL)=721.148 | | E(DIHE)=2846.653 E(IMPR)=154.663 E(VDW )=1693.159 E(ELEC)=-26143.375 | | E(HARM)=0.000 E(CDIH)=10.689 E(NCS )=0.000 E(NOE )=54.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17118.078 E(kin)=2248.746 temperature=125.778 | | Etotal =-19366.824 grad(E)=17.921 E(BOND)=1239.975 E(ANGL)=721.596 | | E(DIHE)=2852.546 E(IMPR)=155.450 E(VDW )=1673.107 E(ELEC)=-26077.551 | | E(HARM)=0.000 E(CDIH)=13.089 E(NCS )=0.000 E(NOE )=54.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.583 E(kin)=16.300 temperature=0.912 | | Etotal =38.032 grad(E)=0.177 E(BOND)=15.298 E(ANGL)=14.190 | | E(DIHE)=4.433 E(IMPR)=4.916 E(VDW )=20.199 E(ELEC)=52.829 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=1.887 | | 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)=-16989.734 E(kin)=2271.853 temperature=127.070 | | Etotal =-19261.587 grad(E)=18.167 E(BOND)=1248.250 E(ANGL)=737.471 | | E(DIHE)=2847.401 E(IMPR)=160.309 E(VDW )=1600.536 E(ELEC)=-25925.498 | | E(HARM)=0.000 E(CDIH)=12.157 E(NCS )=0.000 E(NOE )=57.786 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.779 E(kin)=35.020 temperature=1.959 | | Etotal =143.562 grad(E)=0.379 E(BOND)=20.262 E(ANGL)=27.324 | | E(DIHE)=7.276 E(IMPR)=7.717 E(VDW )=81.837 E(ELEC)=183.431 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=4.895 | | 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 781153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17192.927 E(kin)=2238.168 temperature=125.186 | | Etotal =-19431.096 grad(E)=17.688 E(BOND)=1236.647 E(ANGL)=717.574 | | E(DIHE)=2853.596 E(IMPR)=155.931 E(VDW )=1623.108 E(ELEC)=-26095.469 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=66.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17185.716 E(kin)=2237.661 temperature=125.158 | | Etotal =-19423.376 grad(E)=17.770 E(BOND)=1233.146 E(ANGL)=725.108 | | E(DIHE)=2853.349 E(IMPR)=157.311 E(VDW )=1638.891 E(ELEC)=-26100.933 | | E(HARM)=0.000 E(CDIH)=11.693 E(NCS )=0.000 E(NOE )=58.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.796 E(kin)=12.227 temperature=0.684 | | Etotal =14.786 grad(E)=0.168 E(BOND)=14.650 E(ANGL)=9.292 | | E(DIHE)=3.278 E(IMPR)=4.775 E(VDW )=27.533 E(ELEC)=22.163 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=6.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17055.062 E(kin)=2260.456 temperature=126.432 | | Etotal =-19315.517 grad(E)=18.034 E(BOND)=1243.216 E(ANGL)=733.350 | | E(DIHE)=2849.384 E(IMPR)=159.309 E(VDW )=1613.321 E(ELEC)=-25983.976 | | E(HARM)=0.000 E(CDIH)=12.002 E(NCS )=0.000 E(NOE )=57.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.365 E(kin)=33.574 temperature=1.878 | | Etotal =140.106 grad(E)=0.375 E(BOND)=19.898 E(ANGL)=23.675 | | E(DIHE)=6.837 E(IMPR)=7.021 E(VDW )=71.024 E(ELEC)=171.565 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=5.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17180.652 E(kin)=2237.565 temperature=125.152 | | Etotal =-19418.217 grad(E)=17.626 E(BOND)=1209.501 E(ANGL)=747.328 | | E(DIHE)=2865.671 E(IMPR)=155.069 E(VDW )=1665.810 E(ELEC)=-26135.663 | | E(HARM)=0.000 E(CDIH)=12.389 E(NCS )=0.000 E(NOE )=61.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17198.670 E(kin)=2233.131 temperature=124.904 | | Etotal =-19431.802 grad(E)=17.752 E(BOND)=1225.651 E(ANGL)=725.930 | | E(DIHE)=2864.845 E(IMPR)=155.100 E(VDW )=1611.834 E(ELEC)=-26087.719 | | E(HARM)=0.000 E(CDIH)=14.272 E(NCS )=0.000 E(NOE )=58.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.359 E(kin)=11.895 temperature=0.665 | | Etotal =16.910 grad(E)=0.089 E(BOND)=16.601 E(ANGL)=12.589 | | E(DIHE)=5.432 E(IMPR)=4.554 E(VDW )=25.127 E(ELEC)=26.050 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=3.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17090.964 E(kin)=2253.625 temperature=126.050 | | Etotal =-19344.588 grad(E)=17.964 E(BOND)=1238.824 E(ANGL)=731.495 | | E(DIHE)=2853.249 E(IMPR)=158.257 E(VDW )=1612.949 E(ELEC)=-26009.912 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=57.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.821 E(kin)=31.950 temperature=1.787 | | Etotal =131.640 grad(E)=0.350 E(BOND)=20.584 E(ANGL)=21.687 | | E(DIHE)=9.341 E(IMPR)=6.744 E(VDW )=62.782 E(ELEC)=155.768 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=4.960 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.01562 -0.00271 -0.00408 ang. mom. [amu A/ps] : 31394.53909 2704.49131 66136.90341 kin. ener. [Kcal/mol] : 0.09605 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17605.997 E(kin)=1787.207 temperature=99.963 | | Etotal =-19393.204 grad(E)=17.741 E(BOND)=1209.501 E(ANGL)=772.341 | | E(DIHE)=2865.671 E(IMPR)=155.069 E(VDW )=1665.810 E(ELEC)=-26135.663 | | E(HARM)=0.000 E(CDIH)=12.389 E(NCS )=0.000 E(NOE )=61.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18084.893 E(kin)=1818.773 temperature=101.728 | | Etotal =-19903.666 grad(E)=16.034 E(BOND)=1118.954 E(ANGL)=617.978 | | E(DIHE)=2846.863 E(IMPR)=133.747 E(VDW )=1640.597 E(ELEC)=-26334.737 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=61.977 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17892.410 E(kin)=1846.620 temperature=103.286 | | Etotal =-19739.030 grad(E)=16.498 E(BOND)=1143.841 E(ANGL)=663.626 | | E(DIHE)=2858.950 E(IMPR)=141.043 E(VDW )=1608.424 E(ELEC)=-26228.966 | | E(HARM)=0.000 E(CDIH)=13.787 E(NCS )=0.000 E(NOE )=60.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.305 E(kin)=26.657 temperature=1.491 | | Etotal =124.689 grad(E)=0.358 E(BOND)=25.399 E(ANGL)=27.219 | | E(DIHE)=9.324 E(IMPR)=7.521 E(VDW )=24.377 E(ELEC)=65.638 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18154.532 E(kin)=1784.140 temperature=99.791 | | Etotal =-19938.673 grad(E)=16.076 E(BOND)=1150.136 E(ANGL)=619.402 | | E(DIHE)=2847.896 E(IMPR)=133.288 E(VDW )=1734.633 E(ELEC)=-26495.087 | | E(HARM)=0.000 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=59.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18132.475 E(kin)=1795.671 temperature=100.436 | | Etotal =-19928.145 grad(E)=15.992 E(BOND)=1124.430 E(ANGL)=622.843 | | E(DIHE)=2845.861 E(IMPR)=137.126 E(VDW )=1681.807 E(ELEC)=-26407.196 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=55.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.459 E(kin)=11.275 temperature=0.631 | | Etotal =16.992 grad(E)=0.106 E(BOND)=14.429 E(ANGL)=9.604 | | E(DIHE)=4.286 E(IMPR)=6.340 E(VDW )=32.369 E(ELEC)=38.262 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18012.443 E(kin)=1821.145 temperature=101.861 | | Etotal =-19833.588 grad(E)=16.245 E(BOND)=1134.135 E(ANGL)=643.234 | | E(DIHE)=2852.405 E(IMPR)=139.084 E(VDW )=1645.115 E(ELEC)=-26318.081 | | E(HARM)=0.000 E(CDIH)=12.670 E(NCS )=0.000 E(NOE )=57.849 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.083 E(kin)=32.677 temperature=1.828 | | Etotal =129.843 grad(E)=0.366 E(BOND)=22.822 E(ANGL)=28.851 | | E(DIHE)=9.772 E(IMPR)=7.226 E(VDW )=46.554 E(ELEC)=104.056 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18182.581 E(kin)=1784.262 temperature=99.798 | | Etotal =-19966.843 grad(E)=15.883 E(BOND)=1106.322 E(ANGL)=648.265 | | E(DIHE)=2841.678 E(IMPR)=123.779 E(VDW )=1703.151 E(ELEC)=-26460.272 | | E(HARM)=0.000 E(CDIH)=15.441 E(NCS )=0.000 E(NOE )=54.792 | | 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)=-18171.317 E(kin)=1791.092 temperature=100.180 | | Etotal =-19962.409 grad(E)=15.892 E(BOND)=1125.637 E(ANGL)=621.934 | | E(DIHE)=2847.531 E(IMPR)=133.066 E(VDW )=1733.608 E(ELEC)=-26490.935 | | E(HARM)=0.000 E(CDIH)=12.624 E(NCS )=0.000 E(NOE )=54.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.426 E(kin)=9.196 temperature=0.514 | | Etotal =11.107 grad(E)=0.092 E(BOND)=12.211 E(ANGL)=9.403 | | E(DIHE)=3.015 E(IMPR)=4.681 E(VDW )=21.282 E(ELEC)=23.984 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18065.401 E(kin)=1811.127 temperature=101.301 | | Etotal =-19876.528 grad(E)=16.127 E(BOND)=1131.303 E(ANGL)=636.134 | | E(DIHE)=2850.780 E(IMPR)=137.078 E(VDW )=1674.613 E(ELEC)=-26375.699 | | E(HARM)=0.000 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=56.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.308 E(kin)=30.672 temperature=1.716 | | Etotal =122.345 grad(E)=0.346 E(BOND)=20.322 E(ANGL)=26.176 | | E(DIHE)=8.484 E(IMPR)=7.083 E(VDW )=57.759 E(ELEC)=118.532 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=4.438 | | 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 786838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18165.296 E(kin)=1780.106 temperature=99.565 | | Etotal =-19945.402 grad(E)=16.054 E(BOND)=1119.222 E(ANGL)=644.828 | | E(DIHE)=2846.718 E(IMPR)=128.465 E(VDW )=1696.954 E(ELEC)=-26444.608 | | E(HARM)=0.000 E(CDIH)=12.972 E(NCS )=0.000 E(NOE )=50.047 | | 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)=-18171.509 E(kin)=1786.110 temperature=99.901 | | Etotal =-19957.619 grad(E)=15.875 E(BOND)=1119.541 E(ANGL)=618.810 | | E(DIHE)=2839.248 E(IMPR)=136.912 E(VDW )=1680.637 E(ELEC)=-26421.630 | | E(HARM)=0.000 E(CDIH)=12.406 E(NCS )=0.000 E(NOE )=56.457 | | 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)=4.492 E(kin)=8.877 temperature=0.497 | | Etotal =9.512 grad(E)=0.133 E(BOND)=12.112 E(ANGL)=14.543 | | E(DIHE)=4.450 E(IMPR)=5.303 E(VDW )=12.319 E(ELEC)=20.574 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=2.566 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18091.928 E(kin)=1804.873 temperature=100.951 | | Etotal =-19896.801 grad(E)=16.064 E(BOND)=1128.362 E(ANGL)=631.803 | | E(DIHE)=2847.897 E(IMPR)=137.037 E(VDW )=1676.119 E(ELEC)=-26387.182 | | E(HARM)=0.000 E(CDIH)=12.593 E(NCS )=0.000 E(NOE )=56.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.243 E(kin)=29.028 temperature=1.624 | | Etotal =111.722 grad(E)=0.326 E(BOND)=19.296 E(ANGL)=24.961 | | E(DIHE)=9.158 E(IMPR)=6.683 E(VDW )=50.466 E(ELEC)=105.065 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.00309 -0.00744 0.02287 ang. mom. [amu A/ps] : -64128.99743 55425.52195-103770.17386 kin. ener. [Kcal/mol] : 0.21073 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18590.964 E(kin)=1354.438 temperature=75.757 | | Etotal =-19945.402 grad(E)=16.054 E(BOND)=1119.222 E(ANGL)=644.828 | | E(DIHE)=2846.718 E(IMPR)=128.465 E(VDW )=1696.954 E(ELEC)=-26444.608 | | E(HARM)=0.000 E(CDIH)=12.972 E(NCS )=0.000 E(NOE )=50.047 | | 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 788461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19075.112 E(kin)=1359.808 temperature=76.057 | | Etotal =-20434.919 grad(E)=13.886 E(BOND)=1012.351 E(ANGL)=549.759 | | E(DIHE)=2834.775 E(IMPR)=114.402 E(VDW )=1748.670 E(ELEC)=-26765.887 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=57.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18896.512 E(kin)=1399.460 temperature=78.275 | | Etotal =-20295.972 grad(E)=14.415 E(BOND)=1038.949 E(ANGL)=556.384 | | E(DIHE)=2837.124 E(IMPR)=121.692 E(VDW )=1684.656 E(ELEC)=-26600.194 | | E(HARM)=0.000 E(CDIH)=11.534 E(NCS )=0.000 E(NOE )=53.885 | | 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)=147.169 E(kin)=32.015 temperature=1.791 | | Etotal =121.653 grad(E)=0.443 E(BOND)=22.897 E(ANGL)=24.166 | | E(DIHE)=3.109 E(IMPR)=4.609 E(VDW )=31.298 E(ELEC)=108.417 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=2.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19152.349 E(kin)=1353.536 temperature=75.706 | | Etotal =-20505.885 grad(E)=13.652 E(BOND)=1030.169 E(ANGL)=519.504 | | E(DIHE)=2844.394 E(IMPR)=114.323 E(VDW )=1834.664 E(ELEC)=-26915.770 | | E(HARM)=0.000 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=54.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19120.801 E(kin)=1350.091 temperature=75.514 | | Etotal =-20470.892 grad(E)=13.862 E(BOND)=1021.756 E(ANGL)=530.914 | | E(DIHE)=2842.146 E(IMPR)=113.297 E(VDW )=1801.526 E(ELEC)=-26847.170 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=55.209 | | 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)=21.002 E(kin)=10.437 temperature=0.584 | | Etotal =20.942 grad(E)=0.167 E(BOND)=14.523 E(ANGL)=10.451 | | E(DIHE)=2.398 E(IMPR)=4.297 E(VDW )=26.325 E(ELEC)=44.944 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=1.138 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19008.656 E(kin)=1374.775 temperature=76.894 | | Etotal =-20383.432 grad(E)=14.139 E(BOND)=1030.353 E(ANGL)=543.649 | | E(DIHE)=2839.635 E(IMPR)=117.494 E(VDW )=1743.091 E(ELEC)=-26723.682 | | E(HARM)=0.000 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=54.547 | | 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)=153.709 E(kin)=34.297 temperature=1.918 | | Etotal =123.565 grad(E)=0.434 E(BOND)=21.012 E(ANGL)=22.556 | | E(DIHE)=3.744 E(IMPR)=6.121 E(VDW )=65.199 E(ELEC)=148.783 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=2.069 | | 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 790964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19167.503 E(kin)=1353.218 temperature=75.689 | | Etotal =-20520.721 grad(E)=13.588 E(BOND)=1015.204 E(ANGL)=520.146 | | E(DIHE)=2839.359 E(IMPR)=112.035 E(VDW )=1785.021 E(ELEC)=-26856.986 | | E(HARM)=0.000 E(CDIH)=11.623 E(NCS )=0.000 E(NOE )=52.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19164.807 E(kin)=1342.668 temperature=75.099 | | Etotal =-20507.476 grad(E)=13.732 E(BOND)=1023.342 E(ANGL)=519.768 | | E(DIHE)=2838.936 E(IMPR)=111.051 E(VDW )=1812.058 E(ELEC)=-26876.468 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=52.920 | | 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)=5.903 E(kin)=10.788 temperature=0.603 | | Etotal =11.363 grad(E)=0.165 E(BOND)=13.475 E(ANGL)=12.049 | | E(DIHE)=2.683 E(IMPR)=4.752 E(VDW )=13.883 E(ELEC)=17.317 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=1.869 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19060.707 E(kin)=1364.073 temperature=76.296 | | Etotal =-20424.780 grad(E)=14.003 E(BOND)=1028.016 E(ANGL)=535.689 | | E(DIHE)=2839.402 E(IMPR)=115.347 E(VDW )=1766.080 E(ELEC)=-26774.610 | | E(HARM)=0.000 E(CDIH)=11.293 E(NCS )=0.000 E(NOE )=54.005 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.537 E(kin)=32.435 temperature=1.814 | | Etotal =116.795 grad(E)=0.414 E(BOND)=19.125 E(ANGL)=22.678 | | E(DIHE)=3.442 E(IMPR)=6.460 E(VDW )=62.891 E(ELEC)=141.580 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=2.146 | | 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 791789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19154.957 E(kin)=1324.444 temperature=74.079 | | Etotal =-20479.401 grad(E)=13.940 E(BOND)=1020.200 E(ANGL)=563.667 | | E(DIHE)=2843.744 E(IMPR)=111.954 E(VDW )=1772.629 E(ELEC)=-26861.645 | | E(HARM)=0.000 E(CDIH)=9.814 E(NCS )=0.000 E(NOE )=60.236 | | 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)=-19167.608 E(kin)=1339.185 temperature=74.904 | | Etotal =-20506.793 grad(E)=13.716 E(BOND)=1011.870 E(ANGL)=529.227 | | E(DIHE)=2844.430 E(IMPR)=114.876 E(VDW )=1750.093 E(ELEC)=-26827.562 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=58.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.391 E(kin)=8.888 temperature=0.497 | | Etotal =10.820 grad(E)=0.134 E(BOND)=13.307 E(ANGL)=10.720 | | E(DIHE)=2.179 E(IMPR)=2.990 E(VDW )=16.623 E(ELEC)=21.285 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=2.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19087.432 E(kin)=1357.851 temperature=75.948 | | Etotal =-20445.283 grad(E)=13.931 E(BOND)=1023.979 E(ANGL)=534.073 | | E(DIHE)=2840.659 E(IMPR)=115.229 E(VDW )=1762.083 E(ELEC)=-26787.848 | | E(HARM)=0.000 E(CDIH)=11.450 E(NCS )=0.000 E(NOE )=55.092 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.288 E(kin)=30.413 temperature=1.701 | | Etotal =107.337 grad(E)=0.386 E(BOND)=19.170 E(ANGL)=20.550 | | E(DIHE)=3.849 E(IMPR)=5.795 E(VDW )=55.529 E(ELEC)=125.191 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=2.897 | | 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] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : -0.00786 -0.01691 0.00143 ang. mom. [amu A/ps] : -3089.37102 -14871.12510 -61161.37549 kin. ener. [Kcal/mol] : 0.12539 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19601.416 E(kin)=877.985 temperature=49.108 | | Etotal =-20479.401 grad(E)=13.940 E(BOND)=1020.200 E(ANGL)=563.667 | | E(DIHE)=2843.744 E(IMPR)=111.954 E(VDW )=1772.629 E(ELEC)=-26861.645 | | E(HARM)=0.000 E(CDIH)=9.814 E(NCS )=0.000 E(NOE )=60.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20071.426 E(kin)=913.227 temperature=51.079 | | Etotal =-20984.653 grad(E)=11.273 E(BOND)=920.636 E(ANGL)=424.768 | | E(DIHE)=2839.989 E(IMPR)=92.587 E(VDW )=1796.824 E(ELEC)=-27126.073 | | E(HARM)=0.000 E(CDIH)=10.903 E(NCS )=0.000 E(NOE )=55.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19889.799 E(kin)=951.535 temperature=53.222 | | Etotal =-20841.334 grad(E)=11.803 E(BOND)=928.729 E(ANGL)=453.187 | | E(DIHE)=2844.867 E(IMPR)=98.001 E(VDW )=1742.219 E(ELEC)=-26976.092 | | E(HARM)=0.000 E(CDIH)=11.578 E(NCS )=0.000 E(NOE )=56.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.608 E(kin)=30.771 temperature=1.721 | | Etotal =121.348 grad(E)=0.578 E(BOND)=17.479 E(ANGL)=28.082 | | E(DIHE)=2.190 E(IMPR)=5.297 E(VDW )=29.145 E(ELEC)=93.084 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=1.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20143.078 E(kin)=900.994 temperature=50.395 | | Etotal =-21044.072 grad(E)=10.895 E(BOND)=915.944 E(ANGL)=413.969 | | E(DIHE)=2836.140 E(IMPR)=90.881 E(VDW )=1913.699 E(ELEC)=-27281.322 | | E(HARM)=0.000 E(CDIH)=12.403 E(NCS )=0.000 E(NOE )=54.215 | | 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)=-20115.386 E(kin)=902.117 temperature=50.457 | | Etotal =-21017.503 grad(E)=11.146 E(BOND)=916.403 E(ANGL)=426.811 | | E(DIHE)=2832.944 E(IMPR)=92.491 E(VDW )=1869.329 E(ELEC)=-27219.953 | | E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=53.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.695 E(kin)=13.449 temperature=0.752 | | Etotal =20.567 grad(E)=0.286 E(BOND)=11.234 E(ANGL)=10.342 | | E(DIHE)=1.982 E(IMPR)=2.416 E(VDW )=32.286 E(ELEC)=43.206 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=0.789 | | 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)=-20002.593 E(kin)=926.826 temperature=51.839 | | Etotal =-20929.418 grad(E)=11.474 E(BOND)=922.566 E(ANGL)=439.999 | | E(DIHE)=2838.905 E(IMPR)=95.246 E(VDW )=1805.774 E(ELEC)=-27098.022 | | E(HARM)=0.000 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=55.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.874 E(kin)=34.270 temperature=1.917 | | Etotal =123.827 grad(E)=0.562 E(BOND)=15.932 E(ANGL)=24.934 | | E(DIHE)=6.316 E(IMPR)=4.953 E(VDW )=70.605 E(ELEC)=141.890 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=1.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20133.418 E(kin)=902.655 temperature=50.488 | | Etotal =-21036.073 grad(E)=10.848 E(BOND)=898.299 E(ANGL)=431.872 | | E(DIHE)=2832.815 E(IMPR)=88.612 E(VDW )=1897.837 E(ELEC)=-27251.257 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=55.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20143.956 E(kin)=892.781 temperature=49.935 | | Etotal =-21036.737 grad(E)=11.066 E(BOND)=911.768 E(ANGL)=423.937 | | E(DIHE)=2837.170 E(IMPR)=90.495 E(VDW )=1912.242 E(ELEC)=-27277.546 | | E(HARM)=0.000 E(CDIH)=11.003 E(NCS )=0.000 E(NOE )=54.194 | | 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)=4.456 E(kin)=9.556 temperature=0.535 | | Etotal =11.288 grad(E)=0.201 E(BOND)=8.610 E(ANGL)=8.263 | | E(DIHE)=2.020 E(IMPR)=2.959 E(VDW )=10.424 E(ELEC)=16.237 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=2.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20049.714 E(kin)=915.478 temperature=51.205 | | Etotal =-20965.191 grad(E)=11.338 E(BOND)=918.967 E(ANGL)=434.645 | | E(DIHE)=2838.327 E(IMPR)=93.662 E(VDW )=1841.263 E(ELEC)=-27157.864 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=54.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.799 E(kin)=32.725 temperature=1.830 | | Etotal =113.243 grad(E)=0.511 E(BOND)=14.827 E(ANGL)=22.239 | | E(DIHE)=5.350 E(IMPR)=4.929 E(VDW )=76.672 E(ELEC)=143.776 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20101.885 E(kin)=878.127 temperature=49.116 | | Etotal =-20980.012 grad(E)=11.447 E(BOND)=912.728 E(ANGL)=453.205 | | E(DIHE)=2832.329 E(IMPR)=96.150 E(VDW )=1808.473 E(ELEC)=-27146.090 | | E(HARM)=0.000 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=51.621 | | 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)=-20118.928 E(kin)=889.985 temperature=49.779 | | Etotal =-21008.913 grad(E)=11.143 E(BOND)=909.343 E(ANGL)=432.861 | | E(DIHE)=2833.705 E(IMPR)=94.187 E(VDW )=1832.918 E(ELEC)=-27176.966 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=54.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.182 E(kin)=6.666 temperature=0.373 | | Etotal =10.439 grad(E)=0.125 E(BOND)=7.254 E(ANGL)=10.510 | | E(DIHE)=3.980 E(IMPR)=2.219 E(VDW )=32.899 E(ELEC)=41.875 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=2.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20067.017 E(kin)=909.104 temperature=50.848 | | Etotal =-20976.122 grad(E)=11.289 E(BOND)=916.561 E(ANGL)=434.199 | | E(DIHE)=2837.172 E(IMPR)=93.794 E(VDW )=1839.177 E(ELEC)=-27162.639 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=54.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.616 E(kin)=30.597 temperature=1.711 | | Etotal =100.018 grad(E)=0.455 E(BOND)=13.979 E(ANGL)=19.978 | | E(DIHE)=5.426 E(IMPR)=4.416 E(VDW )=68.503 E(ELEC)=126.533 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=2.214 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00852 -0.00412 -0.00794 ang. mom. [amu A/ps] : 62928.57669 55089.50912 15828.44371 kin. ener. [Kcal/mol] : 0.05472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20533.058 E(kin)=446.954 temperature=24.999 | | Etotal =-20980.012 grad(E)=11.447 E(BOND)=912.728 E(ANGL)=453.205 | | E(DIHE)=2832.329 E(IMPR)=96.150 E(VDW )=1808.473 E(ELEC)=-27146.090 | | E(HARM)=0.000 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=51.621 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21024.415 E(kin)=468.665 temperature=26.214 | | Etotal =-21493.081 grad(E)=7.905 E(BOND)=810.566 E(ANGL)=341.117 | | E(DIHE)=2830.537 E(IMPR)=74.456 E(VDW )=1891.024 E(ELEC)=-27501.938 | | E(HARM)=0.000 E(CDIH)=10.350 E(NCS )=0.000 E(NOE )=50.807 | | 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)=-20849.021 E(kin)=506.956 temperature=28.355 | | Etotal =-21355.977 grad(E)=8.627 E(BOND)=820.748 E(ANGL)=359.143 | | E(DIHE)=2829.534 E(IMPR)=78.676 E(VDW )=1824.401 E(ELEC)=-27331.249 | | E(HARM)=0.000 E(CDIH)=10.418 E(NCS )=0.000 E(NOE )=52.351 | | 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)=148.474 E(kin)=35.228 temperature=1.970 | | Etotal =120.189 grad(E)=0.742 E(BOND)=18.022 E(ANGL)=25.968 | | E(DIHE)=1.747 E(IMPR)=4.456 E(VDW )=36.765 E(ELEC)=109.534 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=1.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21090.681 E(kin)=452.030 temperature=25.283 | | Etotal =-21542.711 grad(E)=7.467 E(BOND)=817.066 E(ANGL)=324.593 | | E(DIHE)=2831.275 E(IMPR)=70.730 E(VDW )=1982.341 E(ELEC)=-27631.454 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=52.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21065.701 E(kin)=454.506 temperature=25.422 | | Etotal =-21520.207 grad(E)=7.757 E(BOND)=803.489 E(ANGL)=331.274 | | E(DIHE)=2834.535 E(IMPR)=69.857 E(VDW )=1944.299 E(ELEC)=-27567.593 | | E(HARM)=0.000 E(CDIH)=10.294 E(NCS )=0.000 E(NOE )=53.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.815 E(kin)=10.309 temperature=0.577 | | Etotal =16.844 grad(E)=0.275 E(BOND)=10.807 E(ANGL)=7.172 | | E(DIHE)=1.838 E(IMPR)=2.980 E(VDW )=28.630 E(ELEC)=41.758 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=1.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20957.361 E(kin)=480.731 temperature=26.888 | | Etotal =-21438.092 grad(E)=8.192 E(BOND)=812.118 E(ANGL)=345.208 | | E(DIHE)=2832.035 E(IMPR)=74.267 E(VDW )=1884.350 E(ELEC)=-27449.421 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=52.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.331 E(kin)=36.897 temperature=2.064 | | Etotal =118.775 grad(E)=0.709 E(BOND)=17.183 E(ANGL)=23.602 | | E(DIHE)=3.077 E(IMPR)=5.815 E(VDW )=68.407 E(ELEC)=144.344 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=1.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21094.794 E(kin)=455.686 temperature=25.488 | | Etotal =-21550.480 grad(E)=7.512 E(BOND)=798.721 E(ANGL)=324.557 | | E(DIHE)=2833.130 E(IMPR)=71.010 E(VDW )=1915.225 E(ELEC)=-27557.127 | | E(HARM)=0.000 E(CDIH)=9.491 E(NCS )=0.000 E(NOE )=54.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21095.495 E(kin)=447.693 temperature=25.040 | | Etotal =-21543.188 grad(E)=7.635 E(BOND)=800.101 E(ANGL)=328.519 | | E(DIHE)=2831.352 E(IMPR)=71.086 E(VDW )=1949.110 E(ELEC)=-27585.868 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=52.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.008 E(kin)=7.087 temperature=0.396 | | Etotal =6.959 grad(E)=0.179 E(BOND)=9.822 E(ANGL)=5.077 | | E(DIHE)=1.090 E(IMPR)=1.580 E(VDW )=22.650 E(ELEC)=23.488 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=0.826 | | 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)=-21003.406 E(kin)=469.718 temperature=26.272 | | Etotal =-21473.124 grad(E)=8.006 E(BOND)=808.113 E(ANGL)=339.645 | | E(DIHE)=2831.807 E(IMPR)=73.207 E(VDW )=1905.937 E(ELEC)=-27494.904 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=52.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.675 E(kin)=34.160 temperature=1.911 | | Etotal =108.975 grad(E)=0.644 E(BOND)=16.159 E(ANGL)=21.021 | | E(DIHE)=2.610 E(IMPR)=5.062 E(VDW )=64.982 E(ELEC)=134.950 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=1.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21067.340 E(kin)=433.585 temperature=24.251 | | Etotal =-21500.925 grad(E)=8.117 E(BOND)=808.441 E(ANGL)=347.988 | | E(DIHE)=2833.159 E(IMPR)=70.323 E(VDW )=1906.913 E(ELEC)=-27533.023 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=55.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21086.050 E(kin)=443.444 temperature=24.803 | | Etotal =-21529.495 grad(E)=7.672 E(BOND)=799.213 E(ANGL)=331.752 | | E(DIHE)=2833.861 E(IMPR)=70.653 E(VDW )=1906.171 E(ELEC)=-27535.188 | | E(HARM)=0.000 E(CDIH)=10.293 E(NCS )=0.000 E(NOE )=53.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.373 E(kin)=5.820 temperature=0.326 | | Etotal =11.537 grad(E)=0.153 E(BOND)=10.644 E(ANGL)=5.645 | | E(DIHE)=1.663 E(IMPR)=1.374 E(VDW )=5.060 E(ELEC)=12.282 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21024.067 E(kin)=463.150 temperature=25.905 | | Etotal =-21487.216 grad(E)=7.923 E(BOND)=805.888 E(ANGL)=337.672 | | E(DIHE)=2832.321 E(IMPR)=72.568 E(VDW )=1905.995 E(ELEC)=-27504.975 | | E(HARM)=0.000 E(CDIH)=10.235 E(NCS )=0.000 E(NOE )=53.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.214 E(kin)=31.829 temperature=1.780 | | Etotal =97.651 grad(E)=0.581 E(BOND)=15.460 E(ANGL)=18.736 | | E(DIHE)=2.567 E(IMPR)=4.573 E(VDW )=56.333 E(ELEC)=118.324 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=1.440 | | 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] : 29.06002 -2.06172 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17994 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21500.925 grad(E)=8.117 E(BOND)=808.441 E(ANGL)=347.988 | | E(DIHE)=2833.159 E(IMPR)=70.323 E(VDW )=1906.913 E(ELEC)=-27533.023 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=55.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21508.921 grad(E)=7.876 E(BOND)=804.771 E(ANGL)=344.461 | | E(DIHE)=2833.129 E(IMPR)=69.705 E(VDW )=1906.730 E(ELEC)=-27532.979 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=55.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21570.005 grad(E)=5.865 E(BOND)=775.783 E(ANGL)=317.877 | | E(DIHE)=2832.908 E(IMPR)=65.668 E(VDW )=1905.160 E(ELEC)=-27532.589 | | E(HARM)=0.000 E(CDIH)=10.011 E(NCS )=0.000 E(NOE )=55.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.118 grad(E)=4.652 E(BOND)=734.363 E(ANGL)=292.286 | | E(DIHE)=2832.727 E(IMPR)=68.132 E(VDW )=1901.709 E(ELEC)=-27531.584 | | E(HARM)=0.000 E(CDIH)=10.219 E(NCS )=0.000 E(NOE )=55.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21651.041 grad(E)=7.538 E(BOND)=711.898 E(ANGL)=286.379 | | E(DIHE)=2833.261 E(IMPR)=85.514 E(VDW )=1898.986 E(ELEC)=-27532.153 | | E(HARM)=0.000 E(CDIH)=10.197 E(NCS )=0.000 E(NOE )=54.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21663.604 grad(E)=4.046 E(BOND)=718.416 E(ANGL)=287.897 | | E(DIHE)=2833.012 E(IMPR)=63.817 E(VDW )=1900.038 E(ELEC)=-27531.918 | | E(HARM)=0.000 E(CDIH)=10.199 E(NCS )=0.000 E(NOE )=54.935 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21692.917 grad(E)=2.417 E(BOND)=705.179 E(ANGL)=280.073 | | E(DIHE)=2832.971 E(IMPR)=58.887 E(VDW )=1898.337 E(ELEC)=-27533.300 | | E(HARM)=0.000 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=54.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21700.923 grad(E)=2.842 E(BOND)=701.825 E(ANGL)=276.751 | | E(DIHE)=2833.025 E(IMPR)=60.128 E(VDW )=1897.041 E(ELEC)=-27534.509 | | E(HARM)=0.000 E(CDIH)=10.049 E(NCS )=0.000 E(NOE )=54.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21708.825 grad(E)=4.351 E(BOND)=699.453 E(ANGL)=272.626 | | E(DIHE)=2832.461 E(IMPR)=65.213 E(VDW )=1894.734 E(ELEC)=-27537.990 | | E(HARM)=0.000 E(CDIH)=10.011 E(NCS )=0.000 E(NOE )=54.667 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21712.646 grad(E)=2.570 E(BOND)=699.449 E(ANGL)=273.550 | | E(DIHE)=2832.632 E(IMPR)=58.192 E(VDW )=1895.536 E(ELEC)=-27536.721 | | E(HARM)=0.000 E(CDIH)=10.016 E(NCS )=0.000 E(NOE )=54.699 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.402 grad(E)=2.034 E(BOND)=696.572 E(ANGL)=270.049 | | E(DIHE)=2832.623 E(IMPR)=56.888 E(VDW )=1893.594 E(ELEC)=-27539.777 | | E(HARM)=0.000 E(CDIH)=10.041 E(NCS )=0.000 E(NOE )=54.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21726.964 grad(E)=2.761 E(BOND)=696.244 E(ANGL)=268.950 | | E(DIHE)=2832.649 E(IMPR)=59.144 E(VDW )=1892.690 E(ELEC)=-27541.285 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=54.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.509 grad(E)=2.032 E(BOND)=695.016 E(ANGL)=265.222 | | E(DIHE)=2833.007 E(IMPR)=55.892 E(VDW )=1889.077 E(ELEC)=-27547.158 | | E(HARM)=0.000 E(CDIH)=10.048 E(NCS )=0.000 E(NOE )=54.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21745.448 grad(E)=2.497 E(BOND)=695.794 E(ANGL)=264.852 | | E(DIHE)=2833.148 E(IMPR)=57.109 E(VDW )=1888.119 E(ELEC)=-27548.860 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=54.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21757.478 grad(E)=2.998 E(BOND)=695.498 E(ANGL)=262.097 | | E(DIHE)=2833.300 E(IMPR)=59.674 E(VDW )=1884.510 E(ELEC)=-27556.541 | | E(HARM)=0.000 E(CDIH)=9.853 E(NCS )=0.000 E(NOE )=54.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21758.003 grad(E)=2.453 E(BOND)=695.029 E(ANGL)=262.252 | | E(DIHE)=2833.261 E(IMPR)=57.592 E(VDW )=1885.071 E(ELEC)=-27555.245 | | E(HARM)=0.000 E(CDIH)=9.874 E(NCS )=0.000 E(NOE )=54.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21773.550 grad(E)=1.929 E(BOND)=695.307 E(ANGL)=259.472 | | E(DIHE)=2833.026 E(IMPR)=55.919 E(VDW )=1882.268 E(ELEC)=-27563.349 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=54.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21774.905 grad(E)=2.511 E(BOND)=696.877 E(ANGL)=259.194 | | E(DIHE)=2832.978 E(IMPR)=57.513 E(VDW )=1881.322 E(ELEC)=-27566.534 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=53.979 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21791.597 grad(E)=3.089 E(BOND)=698.263 E(ANGL)=256.623 | | E(DIHE)=2833.255 E(IMPR)=59.635 E(VDW )=1877.902 E(ELEC)=-27581.131 | | E(HARM)=0.000 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=53.973 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21791.600 grad(E)=3.052 E(BOND)=698.202 E(ANGL)=256.616 | | E(DIHE)=2833.250 E(IMPR)=59.499 E(VDW )=1877.935 E(ELEC)=-27580.956 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=53.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21801.655 grad(E)=3.487 E(BOND)=702.370 E(ANGL)=257.063 | | E(DIHE)=2833.756 E(IMPR)=61.705 E(VDW )=1875.265 E(ELEC)=-27595.945 | | E(HARM)=0.000 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=54.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21803.546 grad(E)=2.339 E(BOND)=700.281 E(ANGL)=256.403 | | E(DIHE)=2833.594 E(IMPR)=57.940 E(VDW )=1875.884 E(ELEC)=-27591.686 | | E(HARM)=0.000 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=54.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21814.021 grad(E)=1.433 E(BOND)=700.205 E(ANGL)=255.126 | | E(DIHE)=2833.566 E(IMPR)=55.485 E(VDW )=1874.800 E(ELEC)=-27597.220 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=54.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21817.382 grad(E)=1.680 E(BOND)=702.589 E(ANGL)=255.053 | | E(DIHE)=2833.580 E(IMPR)=55.904 E(VDW )=1874.013 E(ELEC)=-27602.590 | | E(HARM)=0.000 E(CDIH)=9.982 E(NCS )=0.000 E(NOE )=54.087 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21825.139 grad(E)=1.605 E(BOND)=701.914 E(ANGL)=253.775 | | E(DIHE)=2833.210 E(IMPR)=54.802 E(VDW )=1873.042 E(ELEC)=-27605.874 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=54.044 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21825.197 grad(E)=1.748 E(BOND)=702.040 E(ANGL)=253.776 | | E(DIHE)=2833.182 E(IMPR)=55.031 E(VDW )=1872.968 E(ELEC)=-27606.181 | | E(HARM)=0.000 E(CDIH)=9.947 E(NCS )=0.000 E(NOE )=54.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21830.650 grad(E)=2.691 E(BOND)=700.667 E(ANGL)=252.711 | | E(DIHE)=2832.870 E(IMPR)=56.806 E(VDW )=1872.334 E(ELEC)=-27609.944 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=53.962 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21831.197 grad(E)=2.027 E(BOND)=700.683 E(ANGL)=252.771 | | E(DIHE)=2832.935 E(IMPR)=55.131 E(VDW )=1872.442 E(ELEC)=-27609.073 | | E(HARM)=0.000 E(CDIH)=9.936 E(NCS )=0.000 E(NOE )=53.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.385 grad(E)=1.335 E(BOND)=698.977 E(ANGL)=251.991 | | E(DIHE)=2832.782 E(IMPR)=53.775 E(VDW )=1872.163 E(ELEC)=-27612.893 | | E(HARM)=0.000 E(CDIH)=9.922 E(NCS )=0.000 E(NOE )=53.898 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21840.639 grad(E)=1.751 E(BOND)=698.868 E(ANGL)=252.195 | | E(DIHE)=2832.726 E(IMPR)=54.726 E(VDW )=1872.130 E(ELEC)=-27615.079 | | E(HARM)=0.000 E(CDIH)=9.932 E(NCS )=0.000 E(NOE )=53.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21848.841 grad(E)=1.568 E(BOND)=696.836 E(ANGL)=252.317 | | E(DIHE)=2832.101 E(IMPR)=54.694 E(VDW )=1872.284 E(ELEC)=-27620.653 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=53.699 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21849.070 grad(E)=1.846 E(BOND)=696.846 E(ANGL)=252.567 | | E(DIHE)=2831.988 E(IMPR)=55.365 E(VDW )=1872.364 E(ELEC)=-27621.751 | | E(HARM)=0.000 E(CDIH)=9.881 E(NCS )=0.000 E(NOE )=53.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21848.661 grad(E)=3.581 E(BOND)=696.738 E(ANGL)=253.729 | | E(DIHE)=2831.387 E(IMPR)=60.879 E(VDW )=1873.007 E(ELEC)=-27627.803 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=53.464 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21853.185 grad(E)=1.471 E(BOND)=696.143 E(ANGL)=252.745 | | E(DIHE)=2831.680 E(IMPR)=54.894 E(VDW )=1872.601 E(ELEC)=-27624.710 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=53.563 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21857.219 grad(E)=1.012 E(BOND)=695.070 E(ANGL)=252.285 | | E(DIHE)=2831.553 E(IMPR)=54.007 E(VDW )=1872.719 E(ELEC)=-27626.275 | | E(HARM)=0.000 E(CDIH)=9.932 E(NCS )=0.000 E(NOE )=53.490 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.903 grad(E)=1.360 E(BOND)=694.672 E(ANGL)=252.361 | | E(DIHE)=2831.430 E(IMPR)=54.402 E(VDW )=1872.942 E(ELEC)=-27628.126 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=53.410 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21864.920 grad(E)=1.419 E(BOND)=694.082 E(ANGL)=251.272 | | E(DIHE)=2831.209 E(IMPR)=54.490 E(VDW )=1873.418 E(ELEC)=-27632.714 | | E(HARM)=0.000 E(CDIH)=10.002 E(NCS )=0.000 E(NOE )=53.321 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21865.260 grad(E)=1.800 E(BOND)=694.256 E(ANGL)=251.228 | | E(DIHE)=2831.157 E(IMPR)=55.272 E(VDW )=1873.608 E(ELEC)=-27634.088 | | E(HARM)=0.000 E(CDIH)=10.008 E(NCS )=0.000 E(NOE )=53.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.725 grad(E)=1.781 E(BOND)=696.435 E(ANGL)=250.723 | | E(DIHE)=2831.328 E(IMPR)=55.264 E(VDW )=1874.462 E(ELEC)=-27642.127 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=53.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21870.835 grad(E)=1.548 E(BOND)=696.001 E(ANGL)=250.678 | | E(DIHE)=2831.303 E(IMPR)=54.793 E(VDW )=1874.333 E(ELEC)=-27641.143 | | E(HARM)=0.000 E(CDIH)=10.002 E(NCS )=0.000 E(NOE )=53.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.025 grad(E)=1.284 E(BOND)=697.476 E(ANGL)=249.844 | | E(DIHE)=2831.368 E(IMPR)=54.795 E(VDW )=1875.041 E(ELEC)=-27647.583 | | E(HARM)=0.000 E(CDIH)=9.944 E(NCS )=0.000 E(NOE )=53.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.382 grad(E)=1.639 E(BOND)=698.297 E(ANGL)=249.771 | | E(DIHE)=2831.408 E(IMPR)=55.595 E(VDW )=1875.325 E(ELEC)=-27649.766 | | E(HARM)=0.000 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=53.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.990 grad(E)=1.809 E(BOND)=700.637 E(ANGL)=249.139 | | E(DIHE)=2831.299 E(IMPR)=56.154 E(VDW )=1876.702 E(ELEC)=-27657.735 | | E(HARM)=0.000 E(CDIH)=9.906 E(NCS )=0.000 E(NOE )=52.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21881.127 grad(E)=1.528 E(BOND)=700.126 E(ANGL)=249.126 | | E(DIHE)=2831.311 E(IMPR)=55.577 E(VDW )=1876.480 E(ELEC)=-27656.582 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=52.928 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.636 grad(E)=1.286 E(BOND)=700.438 E(ANGL)=248.275 | | E(DIHE)=2831.199 E(IMPR)=55.227 E(VDW )=1877.569 E(ELEC)=-27661.133 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=52.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21885.680 grad(E)=1.416 E(BOND)=700.568 E(ANGL)=248.249 | | E(DIHE)=2831.193 E(IMPR)=55.451 E(VDW )=1877.702 E(ELEC)=-27661.630 | | E(HARM)=0.000 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=52.815 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.782 grad(E)=1.375 E(BOND)=700.186 E(ANGL)=247.636 | | E(DIHE)=2831.204 E(IMPR)=54.859 E(VDW )=1878.976 E(ELEC)=-27665.433 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=52.751 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.789 grad(E)=1.432 E(BOND)=700.211 E(ANGL)=247.633 | | E(DIHE)=2831.205 E(IMPR)=54.930 E(VDW )=1879.035 E(ELEC)=-27665.592 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=52.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21893.435 grad(E)=1.278 E(BOND)=700.461 E(ANGL)=247.499 | | E(DIHE)=2831.381 E(IMPR)=54.260 E(VDW )=1880.491 E(ELEC)=-27670.286 | | E(HARM)=0.000 E(CDIH)=10.047 E(NCS )=0.000 E(NOE )=52.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21893.482 grad(E)=1.140 E(BOND)=700.346 E(ANGL)=247.460 | | E(DIHE)=2831.359 E(IMPR)=54.073 E(VDW )=1880.333 E(ELEC)=-27669.812 | | E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=52.714 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21897.006 grad(E)=0.800 E(BOND)=700.235 E(ANGL)=247.346 | | E(DIHE)=2831.217 E(IMPR)=53.656 E(VDW )=1881.283 E(ELEC)=-27673.384 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=52.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.171 grad(E)=1.122 E(BOND)=700.967 E(ANGL)=247.812 | | E(DIHE)=2831.113 E(IMPR)=54.007 E(VDW )=1882.305 E(ELEC)=-27676.922 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=52.720 | | 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= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-21902.800 grad(E)=1.299 E(BOND)=699.654 E(ANGL)=247.705 | | E(DIHE)=2830.735 E(IMPR)=54.381 E(VDW )=1884.292 E(ELEC)=-27681.953 | | E(HARM)=0.000 E(CDIH)=9.663 E(NCS )=0.000 E(NOE )=52.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21902.803 grad(E)=1.328 E(BOND)=699.655 E(ANGL)=247.724 | | E(DIHE)=2830.727 E(IMPR)=54.435 E(VDW )=1884.341 E(ELEC)=-27682.068 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=52.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21903.552 grad(E)=2.485 E(BOND)=698.665 E(ANGL)=247.263 | | E(DIHE)=2830.607 E(IMPR)=56.679 E(VDW )=1886.806 E(ELEC)=-27685.945 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=52.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21905.322 grad(E)=1.210 E(BOND)=698.783 E(ANGL)=247.247 | | E(DIHE)=2830.653 E(IMPR)=54.169 E(VDW )=1885.641 E(ELEC)=-27684.183 | | E(HARM)=0.000 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=52.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21907.966 grad(E)=0.800 E(BOND)=697.951 E(ANGL)=246.570 | | E(DIHE)=2830.589 E(IMPR)=53.634 E(VDW )=1886.863 E(ELEC)=-27685.955 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=52.686 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21908.162 grad(E)=0.995 E(BOND)=697.836 E(ANGL)=246.446 | | E(DIHE)=2830.576 E(IMPR)=53.854 E(VDW )=1887.316 E(ELEC)=-27686.586 | | E(HARM)=0.000 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=52.679 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21910.590 grad(E)=0.881 E(BOND)=697.906 E(ANGL)=246.455 | | E(DIHE)=2830.323 E(IMPR)=53.469 E(VDW )=1888.515 E(ELEC)=-27689.628 | | E(HARM)=0.000 E(CDIH)=9.709 E(NCS )=0.000 E(NOE )=52.661 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21910.769 grad(E)=1.140 E(BOND)=698.110 E(ANGL)=246.578 | | E(DIHE)=2830.240 E(IMPR)=53.689 E(VDW )=1888.957 E(ELEC)=-27690.707 | | E(HARM)=0.000 E(CDIH)=9.709 E(NCS )=0.000 E(NOE )=52.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21912.577 grad(E)=1.415 E(BOND)=699.492 E(ANGL)=247.059 | | E(DIHE)=2829.883 E(IMPR)=53.944 E(VDW )=1890.800 E(ELEC)=-27696.066 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=52.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21912.764 grad(E)=1.052 E(BOND)=699.068 E(ANGL)=246.882 | | E(DIHE)=2829.964 E(IMPR)=53.457 E(VDW )=1890.357 E(ELEC)=-27694.811 | | E(HARM)=0.000 E(CDIH)=9.656 E(NCS )=0.000 E(NOE )=52.664 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21915.354 grad(E)=0.733 E(BOND)=699.720 E(ANGL)=246.754 | | E(DIHE)=2829.767 E(IMPR)=53.098 E(VDW )=1891.614 E(ELEC)=-27698.594 | | E(HARM)=0.000 E(CDIH)=9.581 E(NCS )=0.000 E(NOE )=52.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-21916.253 grad(E)=1.021 E(BOND)=700.965 E(ANGL)=247.018 | | E(DIHE)=2829.588 E(IMPR)=53.412 E(VDW )=1892.970 E(ELEC)=-27702.488 | | E(HARM)=0.000 E(CDIH)=9.527 E(NCS )=0.000 E(NOE )=52.755 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21918.659 grad(E)=1.465 E(BOND)=701.720 E(ANGL)=246.046 | | E(DIHE)=2829.593 E(IMPR)=54.232 E(VDW )=1895.407 E(ELEC)=-27707.991 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=52.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21918.843 grad(E)=1.136 E(BOND)=701.407 E(ANGL)=246.146 | | E(DIHE)=2829.587 E(IMPR)=53.662 E(VDW )=1894.875 E(ELEC)=-27706.835 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=52.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21920.986 grad(E)=1.121 E(BOND)=701.863 E(ANGL)=245.356 | | E(DIHE)=2829.670 E(IMPR)=53.641 E(VDW )=1896.752 E(ELEC)=-27710.661 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=52.906 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21921.052 grad(E)=0.944 E(BOND)=701.706 E(ANGL)=245.410 | | E(DIHE)=2829.656 E(IMPR)=53.430 E(VDW )=1896.466 E(ELEC)=-27710.098 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=52.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21922.943 grad(E)=0.876 E(BOND)=701.819 E(ANGL)=245.123 | | E(DIHE)=2829.543 E(IMPR)=53.297 E(VDW )=1897.724 E(ELEC)=-27712.772 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=52.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21923.038 grad(E)=1.090 E(BOND)=701.940 E(ANGL)=245.106 | | E(DIHE)=2829.515 E(IMPR)=53.520 E(VDW )=1898.085 E(ELEC)=-27713.516 | | E(HARM)=0.000 E(CDIH)=9.475 E(NCS )=0.000 E(NOE )=52.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.089 grad(E)=0.917 E(BOND)=702.417 E(ANGL)=245.360 | | E(DIHE)=2829.304 E(IMPR)=53.189 E(VDW )=1899.776 E(ELEC)=-27717.355 | | E(HARM)=0.000 E(CDIH)=9.517 E(NCS )=0.000 E(NOE )=52.704 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.091 grad(E)=0.947 E(BOND)=702.448 E(ANGL)=245.379 | | E(DIHE)=2829.297 E(IMPR)=53.218 E(VDW )=1899.835 E(ELEC)=-27717.486 | | E(HARM)=0.000 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=52.699 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21927.200 grad(E)=0.725 E(BOND)=702.257 E(ANGL)=245.544 | | E(DIHE)=2829.199 E(IMPR)=52.854 E(VDW )=1901.151 E(ELEC)=-27720.293 | | E(HARM)=0.000 E(CDIH)=9.532 E(NCS )=0.000 E(NOE )=52.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21927.508 grad(E)=0.995 E(BOND)=702.372 E(ANGL)=245.795 | | E(DIHE)=2829.155 E(IMPR)=53.080 E(VDW )=1901.909 E(ELEC)=-27721.849 | | E(HARM)=0.000 E(CDIH)=9.550 E(NCS )=0.000 E(NOE )=52.480 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21928.937 grad(E)=1.411 E(BOND)=701.639 E(ANGL)=245.664 | | E(DIHE)=2828.985 E(IMPR)=53.850 E(VDW )=1904.142 E(ELEC)=-27725.008 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=52.285 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21929.223 grad(E)=0.959 E(BOND)=701.726 E(ANGL)=245.619 | | E(DIHE)=2829.029 E(IMPR)=53.163 E(VDW )=1903.479 E(ELEC)=-27724.094 | | E(HARM)=0.000 E(CDIH)=9.514 E(NCS )=0.000 E(NOE )=52.340 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21931.203 grad(E)=0.690 E(BOND)=700.611 E(ANGL)=244.999 | | E(DIHE)=2829.010 E(IMPR)=53.145 E(VDW )=1905.003 E(ELEC)=-27725.642 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=52.246 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21931.341 grad(E)=0.863 E(BOND)=700.366 E(ANGL)=244.876 | | E(DIHE)=2829.012 E(IMPR)=53.420 E(VDW )=1905.543 E(ELEC)=-27726.171 | | E(HARM)=0.000 E(CDIH)=9.400 E(NCS )=0.000 E(NOE )=52.215 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21933.502 grad(E)=0.640 E(BOND)=699.551 E(ANGL)=244.597 | | E(DIHE)=2829.158 E(IMPR)=53.134 E(VDW )=1907.322 E(ELEC)=-27728.798 | | E(HARM)=0.000 E(CDIH)=9.373 E(NCS )=0.000 E(NOE )=52.161 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21933.651 grad(E)=0.806 E(BOND)=699.460 E(ANGL)=244.615 | | E(DIHE)=2829.218 E(IMPR)=53.283 E(VDW )=1907.949 E(ELEC)=-27729.693 | | E(HARM)=0.000 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=52.145 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21935.233 grad(E)=1.188 E(BOND)=700.001 E(ANGL)=244.997 | | E(DIHE)=2829.174 E(IMPR)=53.531 E(VDW )=1910.288 E(ELEC)=-27734.810 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=52.104 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21935.311 grad(E)=0.966 E(BOND)=699.816 E(ANGL)=244.871 | | E(DIHE)=2829.179 E(IMPR)=53.292 E(VDW )=1909.863 E(ELEC)=-27733.900 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=52.110 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21936.452 grad(E)=1.043 E(BOND)=700.779 E(ANGL)=245.186 | | E(DIHE)=2829.212 E(IMPR)=53.220 E(VDW )=1911.834 E(ELEC)=-27738.313 | | E(HARM)=0.000 E(CDIH)=9.540 E(NCS )=0.000 E(NOE )=52.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21936.576 grad(E)=0.763 E(BOND)=700.478 E(ANGL)=245.065 | | E(DIHE)=2829.202 E(IMPR)=52.973 E(VDW )=1911.357 E(ELEC)=-27737.263 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=52.094 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21937.832 grad(E)=0.574 E(BOND)=700.566 E(ANGL)=244.794 | | E(DIHE)=2829.189 E(IMPR)=52.779 E(VDW )=1912.271 E(ELEC)=-27738.997 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=52.097 | | 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= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-21938.484 grad(E)=0.868 E(BOND)=701.044 E(ANGL)=244.641 | | E(DIHE)=2829.183 E(IMPR)=52.964 E(VDW )=1913.590 E(ELEC)=-27741.431 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=52.102 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21939.436 grad(E)=1.453 E(BOND)=701.799 E(ANGL)=244.431 | | E(DIHE)=2828.820 E(IMPR)=53.641 E(VDW )=1915.948 E(ELEC)=-27745.570 | | E(HARM)=0.000 E(CDIH)=9.374 E(NCS )=0.000 E(NOE )=52.121 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21939.755 grad(E)=0.924 E(BOND)=701.455 E(ANGL)=244.434 | | E(DIHE)=2828.938 E(IMPR)=52.959 E(VDW )=1915.148 E(ELEC)=-27744.190 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=52.114 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21941.433 grad(E)=0.594 E(BOND)=702.024 E(ANGL)=244.280 | | E(DIHE)=2828.703 E(IMPR)=52.652 E(VDW )=1916.756 E(ELEC)=-27747.377 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=52.117 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21941.626 grad(E)=0.755 E(BOND)=702.462 E(ANGL)=244.316 | | E(DIHE)=2828.600 E(IMPR)=52.784 E(VDW )=1917.532 E(ELEC)=-27748.877 | | E(HARM)=0.000 E(CDIH)=9.438 E(NCS )=0.000 E(NOE )=52.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21943.269 grad(E)=0.563 E(BOND)=703.328 E(ANGL)=244.184 | | E(DIHE)=2828.538 E(IMPR)=52.860 E(VDW )=1919.287 E(ELEC)=-27753.002 | | E(HARM)=0.000 E(CDIH)=9.438 E(NCS )=0.000 E(NOE )=52.097 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21943.444 grad(E)=0.741 E(BOND)=703.879 E(ANGL)=244.239 | | E(DIHE)=2828.519 E(IMPR)=53.148 E(VDW )=1920.097 E(ELEC)=-27754.859 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=52.088 | | 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= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-21944.781 grad(E)=1.048 E(BOND)=704.385 E(ANGL)=244.216 | | E(DIHE)=2828.524 E(IMPR)=53.744 E(VDW )=1922.638 E(ELEC)=-27759.749 | | E(HARM)=0.000 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=52.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21944.861 grad(E)=0.836 E(BOND)=704.203 E(ANGL)=244.172 | | E(DIHE)=2828.519 E(IMPR)=53.445 E(VDW )=1922.143 E(ELEC)=-27758.813 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=52.070 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21946.002 grad(E)=0.956 E(BOND)=703.861 E(ANGL)=244.020 | | E(DIHE)=2828.482 E(IMPR)=53.564 E(VDW )=1924.277 E(ELEC)=-27761.642 | | E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=52.060 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21946.047 grad(E)=0.789 E(BOND)=703.873 E(ANGL)=244.018 | | E(DIHE)=2828.487 E(IMPR)=53.394 E(VDW )=1923.926 E(ELEC)=-27761.184 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=52.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21947.418 grad(E)=0.647 E(BOND)=703.075 E(ANGL)=243.715 | | E(DIHE)=2828.385 E(IMPR)=53.153 E(VDW )=1925.528 E(ELEC)=-27762.725 | | E(HARM)=0.000 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=52.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21947.549 grad(E)=0.856 E(BOND)=702.852 E(ANGL)=243.662 | | E(DIHE)=2828.347 E(IMPR)=53.284 E(VDW )=1926.212 E(ELEC)=-27763.369 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=52.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21948.731 grad(E)=0.967 E(BOND)=702.229 E(ANGL)=243.505 | | E(DIHE)=2828.347 E(IMPR)=53.262 E(VDW )=1928.544 E(ELEC)=-27766.080 | | E(HARM)=0.000 E(CDIH)=9.431 E(NCS )=0.000 E(NOE )=52.031 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21948.787 grad(E)=0.783 E(BOND)=702.293 E(ANGL)=243.503 | | E(DIHE)=2828.345 E(IMPR)=53.088 E(VDW )=1928.128 E(ELEC)=-27765.605 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=52.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21950.143 grad(E)=0.572 E(BOND)=702.140 E(ANGL)=243.482 | | E(DIHE)=2828.379 E(IMPR)=52.924 E(VDW )=1929.676 E(ELEC)=-27768.168 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=52.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21950.298 grad(E)=0.754 E(BOND)=702.211 E(ANGL)=243.568 | | E(DIHE)=2828.402 E(IMPR)=53.058 E(VDW )=1930.422 E(ELEC)=-27769.377 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=52.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21951.195 grad(E)=1.070 E(BOND)=702.259 E(ANGL)=243.721 | | E(DIHE)=2828.206 E(IMPR)=53.564 E(VDW )=1932.641 E(ELEC)=-27772.968 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=51.973 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21951.339 grad(E)=0.751 E(BOND)=702.174 E(ANGL)=243.633 | | E(DIHE)=2828.256 E(IMPR)=53.172 E(VDW )=1932.032 E(ELEC)=-27771.996 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=51.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21952.561 grad(E)=0.534 E(BOND)=702.059 E(ANGL)=243.419 | | E(DIHE)=2828.121 E(IMPR)=53.105 E(VDW )=1933.591 E(ELEC)=-27774.282 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=51.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21952.622 grad(E)=0.644 E(BOND)=702.111 E(ANGL)=243.417 | | E(DIHE)=2828.086 E(IMPR)=53.205 E(VDW )=1934.029 E(ELEC)=-27774.912 | | E(HARM)=0.000 E(CDIH)=9.476 E(NCS )=0.000 E(NOE )=51.967 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21953.810 grad(E)=0.608 E(BOND)=701.988 E(ANGL)=242.855 | | E(DIHE)=2828.101 E(IMPR)=53.292 E(VDW )=1935.503 E(ELEC)=-27777.069 | | E(HARM)=0.000 E(CDIH)=9.540 E(NCS )=0.000 E(NOE )=51.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21953.881 grad(E)=0.771 E(BOND)=702.027 E(ANGL)=242.732 | | E(DIHE)=2828.111 E(IMPR)=53.471 E(VDW )=1935.968 E(ELEC)=-27777.736 | | E(HARM)=0.000 E(CDIH)=9.563 E(NCS )=0.000 E(NOE )=51.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21954.717 grad(E)=1.079 E(BOND)=702.567 E(ANGL)=242.464 | | E(DIHE)=2828.118 E(IMPR)=53.700 E(VDW )=1938.091 E(ELEC)=-27781.315 | | E(HARM)=0.000 E(CDIH)=9.657 E(NCS )=0.000 E(NOE )=52.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21954.823 grad(E)=0.784 E(BOND)=702.377 E(ANGL)=242.495 | | E(DIHE)=2828.115 E(IMPR)=53.428 E(VDW )=1937.552 E(ELEC)=-27780.417 | | E(HARM)=0.000 E(CDIH)=9.631 E(NCS )=0.000 E(NOE )=51.996 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21956.032 grad(E)=0.527 E(BOND)=703.058 E(ANGL)=242.589 | | E(DIHE)=2828.087 E(IMPR)=53.058 E(VDW )=1939.251 E(ELEC)=-27783.743 | | E(HARM)=0.000 E(CDIH)=9.676 E(NCS )=0.000 E(NOE )=51.993 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21956.136 grad(E)=0.661 E(BOND)=703.418 E(ANGL)=242.685 | | E(DIHE)=2828.083 E(IMPR)=53.107 E(VDW )=1939.928 E(ELEC)=-27785.046 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=51.992 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21957.375 grad(E)=0.554 E(BOND)=703.983 E(ANGL)=242.981 | | E(DIHE)=2828.095 E(IMPR)=52.807 E(VDW )=1941.659 E(ELEC)=-27788.565 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=51.968 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21957.514 grad(E)=0.750 E(BOND)=704.376 E(ANGL)=243.209 | | E(DIHE)=2828.107 E(IMPR)=52.855 E(VDW )=1942.476 E(ELEC)=-27790.198 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=51.958 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21958.203 grad(E)=1.179 E(BOND)=704.853 E(ANGL)=243.230 | | E(DIHE)=2828.037 E(IMPR)=53.340 E(VDW )=1945.082 E(ELEC)=-27794.379 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=51.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21958.432 grad(E)=0.746 E(BOND)=704.625 E(ANGL)=243.176 | | E(DIHE)=2828.058 E(IMPR)=52.853 E(VDW )=1944.207 E(ELEC)=-27792.990 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=51.933 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21959.643 grad(E)=0.480 E(BOND)=704.424 E(ANGL)=242.674 | | E(DIHE)=2827.943 E(IMPR)=52.881 E(VDW )=1945.871 E(ELEC)=-27795.091 | | E(HARM)=0.000 E(CDIH)=9.747 E(NCS )=0.000 E(NOE )=51.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21959.812 grad(E)=0.614 E(BOND)=704.471 E(ANGL)=242.507 | | E(DIHE)=2827.886 E(IMPR)=53.080 E(VDW )=1946.778 E(ELEC)=-27796.214 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=51.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21961.010 grad(E)=0.522 E(BOND)=704.135 E(ANGL)=242.372 | | E(DIHE)=2827.842 E(IMPR)=53.037 E(VDW )=1948.546 E(ELEC)=-27798.585 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=51.869 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21961.109 grad(E)=0.680 E(BOND)=704.122 E(ANGL)=242.391 | | E(DIHE)=2827.829 E(IMPR)=53.161 E(VDW )=1949.229 E(ELEC)=-27799.485 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=51.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21961.956 grad(E)=1.058 E(BOND)=704.066 E(ANGL)=242.874 | | E(DIHE)=2827.603 E(IMPR)=53.472 E(VDW )=1951.794 E(ELEC)=-27803.309 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=51.832 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21962.072 grad(E)=0.765 E(BOND)=704.019 E(ANGL)=242.704 | | E(DIHE)=2827.660 E(IMPR)=53.177 E(VDW )=1951.127 E(ELEC)=-27802.327 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=51.839 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21963.189 grad(E)=0.622 E(BOND)=703.954 E(ANGL)=242.941 | | E(DIHE)=2827.540 E(IMPR)=53.060 E(VDW )=1953.035 E(ELEC)=-27805.221 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=51.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21963.218 grad(E)=0.724 E(BOND)=703.985 E(ANGL)=243.016 | | E(DIHE)=2827.519 E(IMPR)=53.137 E(VDW )=1953.401 E(ELEC)=-27805.768 | | E(HARM)=0.000 E(CDIH)=9.680 E(NCS )=0.000 E(NOE )=51.812 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21964.203 grad(E)=0.762 E(BOND)=703.782 E(ANGL)=242.855 | | E(DIHE)=2827.526 E(IMPR)=53.040 E(VDW )=1955.473 E(ELEC)=-27808.397 | | E(HARM)=0.000 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=51.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21964.206 grad(E)=0.721 E(BOND)=703.783 E(ANGL)=242.857 | | E(DIHE)=2827.526 E(IMPR)=53.010 E(VDW )=1955.364 E(ELEC)=-27808.261 | | E(HARM)=0.000 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=51.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21965.198 grad(E)=0.616 E(BOND)=703.487 E(ANGL)=242.423 | | E(DIHE)=2827.567 E(IMPR)=52.875 E(VDW )=1957.370 E(ELEC)=-27810.462 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=51.760 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21965.198 grad(E)=0.622 E(BOND)=703.486 E(ANGL)=242.421 | | E(DIHE)=2827.567 E(IMPR)=52.880 E(VDW )=1957.391 E(ELEC)=-27810.484 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=51.760 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21966.077 grad(E)=0.550 E(BOND)=703.426 E(ANGL)=242.119 | | E(DIHE)=2827.581 E(IMPR)=52.823 E(VDW )=1958.939 E(ELEC)=-27812.459 | | E(HARM)=0.000 E(CDIH)=9.745 E(NCS )=0.000 E(NOE )=51.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21966.116 grad(E)=0.672 E(BOND)=703.457 E(ANGL)=242.068 | | E(DIHE)=2827.586 E(IMPR)=52.914 E(VDW )=1959.344 E(ELEC)=-27812.968 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=51.746 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21966.933 grad(E)=0.702 E(BOND)=704.030 E(ANGL)=242.045 | | E(DIHE)=2827.546 E(IMPR)=53.029 E(VDW )=1961.272 E(ELEC)=-27816.249 | | E(HARM)=0.000 E(CDIH)=9.647 E(NCS )=0.000 E(NOE )=51.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21966.943 grad(E)=0.628 E(BOND)=703.955 E(ANGL)=242.035 | | E(DIHE)=2827.549 E(IMPR)=52.960 E(VDW )=1961.078 E(ELEC)=-27815.922 | | E(HARM)=0.000 E(CDIH)=9.656 E(NCS )=0.000 E(NOE )=51.746 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21967.889 grad(E)=0.452 E(BOND)=704.691 E(ANGL)=242.052 | | E(DIHE)=2827.602 E(IMPR)=52.843 E(VDW )=1962.512 E(ELEC)=-27818.998 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=51.755 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21968.001 grad(E)=0.595 E(BOND)=705.145 E(ANGL)=242.127 | | E(DIHE)=2827.631 E(IMPR)=52.947 E(VDW )=1963.213 E(ELEC)=-27820.482 | | E(HARM)=0.000 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=51.760 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21968.973 grad(E)=0.725 E(BOND)=705.726 E(ANGL)=241.921 | | E(DIHE)=2827.684 E(IMPR)=52.939 E(VDW )=1965.202 E(ELEC)=-27823.971 | | E(HARM)=0.000 E(CDIH)=9.753 E(NCS )=0.000 E(NOE )=51.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21968.973 grad(E)=0.738 E(BOND)=705.740 E(ANGL)=241.920 | | E(DIHE)=2827.685 E(IMPR)=52.947 E(VDW )=1965.236 E(ELEC)=-27824.030 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=51.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21969.658 grad(E)=0.819 E(BOND)=706.074 E(ANGL)=241.797 | | E(DIHE)=2827.622 E(IMPR)=52.988 E(VDW )=1967.284 E(ELEC)=-27826.995 | | E(HARM)=0.000 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=51.782 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21969.723 grad(E)=0.609 E(BOND)=705.960 E(ANGL)=241.800 | | E(DIHE)=2827.635 E(IMPR)=52.828 E(VDW )=1966.813 E(ELEC)=-27826.320 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=51.780 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21970.507 grad(E)=0.426 E(BOND)=705.788 E(ANGL)=241.748 | | E(DIHE)=2827.565 E(IMPR)=52.704 E(VDW )=1967.887 E(ELEC)=-27827.677 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=51.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-21970.815 grad(E)=0.591 E(BOND)=705.774 E(ANGL)=241.809 | | E(DIHE)=2827.494 E(IMPR)=52.800 E(VDW )=1969.114 E(ELEC)=-27829.203 | | E(HARM)=0.000 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=51.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21971.481 grad(E)=0.931 E(BOND)=705.966 E(ANGL)=242.012 | | E(DIHE)=2827.502 E(IMPR)=53.080 E(VDW )=1971.312 E(ELEC)=-27832.756 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=51.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21971.573 grad(E)=0.675 E(BOND)=705.863 E(ANGL)=241.924 | | E(DIHE)=2827.498 E(IMPR)=52.844 E(VDW )=1970.741 E(ELEC)=-27831.843 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=51.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21972.337 grad(E)=0.543 E(BOND)=706.015 E(ANGL)=242.137 | | E(DIHE)=2827.533 E(IMPR)=52.822 E(VDW )=1972.351 E(ELEC)=-27834.660 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=51.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21972.337 grad(E)=0.548 E(BOND)=706.018 E(ANGL)=242.140 | | E(DIHE)=2827.533 E(IMPR)=52.826 E(VDW )=1972.364 E(ELEC)=-27834.683 | | E(HARM)=0.000 E(CDIH)=9.694 E(NCS )=0.000 E(NOE )=51.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21973.068 grad(E)=0.385 E(BOND)=705.718 E(ANGL)=242.280 | | E(DIHE)=2827.504 E(IMPR)=52.667 E(VDW )=1973.396 E(ELEC)=-27836.109 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=51.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21973.272 grad(E)=0.536 E(BOND)=705.590 E(ANGL)=242.485 | | E(DIHE)=2827.487 E(IMPR)=52.718 E(VDW )=1974.312 E(ELEC)=-27837.354 | | E(HARM)=0.000 E(CDIH)=9.716 E(NCS )=0.000 E(NOE )=51.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21974.008 grad(E)=0.809 E(BOND)=704.727 E(ANGL)=242.312 | | E(DIHE)=2827.434 E(IMPR)=52.808 E(VDW )=1976.129 E(ELEC)=-27838.744 | | E(HARM)=0.000 E(CDIH)=9.568 E(NCS )=0.000 E(NOE )=51.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21974.033 grad(E)=0.681 E(BOND)=704.826 E(ANGL)=242.317 | | E(DIHE)=2827.441 E(IMPR)=52.720 E(VDW )=1975.851 E(ELEC)=-27838.534 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=51.758 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21974.652 grad(E)=0.663 E(BOND)=704.371 E(ANGL)=242.049 | | E(DIHE)=2827.379 E(IMPR)=52.623 E(VDW )=1977.394 E(ELEC)=-27839.727 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=51.737 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21974.674 grad(E)=0.548 E(BOND)=704.422 E(ANGL)=242.077 | | E(DIHE)=2827.388 E(IMPR)=52.558 E(VDW )=1977.150 E(ELEC)=-27839.541 | | E(HARM)=0.000 E(CDIH)=9.532 E(NCS )=0.000 E(NOE )=51.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21975.308 grad(E)=0.390 E(BOND)=704.467 E(ANGL)=241.820 | | E(DIHE)=2827.347 E(IMPR)=52.430 E(VDW )=1977.922 E(ELEC)=-27840.613 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=51.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21975.563 grad(E)=0.550 E(BOND)=704.677 E(ANGL)=241.628 | | E(DIHE)=2827.304 E(IMPR)=52.463 E(VDW )=1978.824 E(ELEC)=-27841.845 | | E(HARM)=0.000 E(CDIH)=9.664 E(NCS )=0.000 E(NOE )=51.723 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21976.011 grad(E)=0.905 E(BOND)=705.546 E(ANGL)=241.566 | | E(DIHE)=2827.374 E(IMPR)=52.664 E(VDW )=1980.434 E(ELEC)=-27845.041 | | E(HARM)=0.000 E(CDIH)=9.698 E(NCS )=0.000 E(NOE )=51.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21976.157 grad(E)=0.577 E(BOND)=705.208 E(ANGL)=241.554 | | E(DIHE)=2827.349 E(IMPR)=52.396 E(VDW )=1979.896 E(ELEC)=-27843.984 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=51.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21976.890 grad(E)=0.407 E(BOND)=705.766 E(ANGL)=241.614 | | E(DIHE)=2827.429 E(IMPR)=52.168 E(VDW )=1980.944 E(ELEC)=-27846.205 | | E(HARM)=0.000 E(CDIH)=9.616 E(NCS )=0.000 E(NOE )=51.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21976.933 grad(E)=0.502 E(BOND)=705.996 E(ANGL)=241.670 | | E(DIHE)=2827.456 E(IMPR)=52.174 E(VDW )=1981.270 E(ELEC)=-27846.888 | | E(HARM)=0.000 E(CDIH)=9.599 E(NCS )=0.000 E(NOE )=51.790 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21977.508 grad(E)=0.581 E(BOND)=706.203 E(ANGL)=241.521 | | E(DIHE)=2827.470 E(IMPR)=52.127 E(VDW )=1982.177 E(ELEC)=-27848.421 | | E(HARM)=0.000 E(CDIH)=9.583 E(NCS )=0.000 E(NOE )=51.833 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21977.508 grad(E)=0.573 E(BOND)=706.198 E(ANGL)=241.522 | | E(DIHE)=2827.470 E(IMPR)=52.122 E(VDW )=1982.164 E(ELEC)=-27848.400 | | E(HARM)=0.000 E(CDIH)=9.583 E(NCS )=0.000 E(NOE )=51.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21978.181 grad(E)=0.419 E(BOND)=706.366 E(ANGL)=241.357 | | E(DIHE)=2827.393 E(IMPR)=51.950 E(VDW )=1983.006 E(ELEC)=-27849.744 | | E(HARM)=0.000 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=51.866 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21978.202 grad(E)=0.493 E(BOND)=706.434 E(ANGL)=241.344 | | E(DIHE)=2827.377 E(IMPR)=51.973 E(VDW )=1983.185 E(ELEC)=-27850.025 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=51.874 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21978.858 grad(E)=0.409 E(BOND)=706.782 E(ANGL)=241.350 | | E(DIHE)=2827.347 E(IMPR)=51.935 E(VDW )=1983.847 E(ELEC)=-27851.671 | | E(HARM)=0.000 E(CDIH)=9.669 E(NCS )=0.000 E(NOE )=51.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21978.917 grad(E)=0.537 E(BOND)=706.978 E(ANGL)=241.389 | | E(DIHE)=2827.338 E(IMPR)=52.021 E(VDW )=1984.118 E(ELEC)=-27852.330 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=51.885 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21979.301 grad(E)=0.859 E(BOND)=707.631 E(ANGL)=241.677 | | E(DIHE)=2827.244 E(IMPR)=52.297 E(VDW )=1985.017 E(ELEC)=-27854.718 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=51.873 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21979.405 grad(E)=0.563 E(BOND)=707.384 E(ANGL)=241.559 | | E(DIHE)=2827.272 E(IMPR)=52.060 E(VDW )=1984.730 E(ELEC)=-27853.965 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=51.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21979.988 grad(E)=0.415 E(BOND)=707.552 E(ANGL)=241.708 | | E(DIHE)=2827.152 E(IMPR)=52.079 E(VDW )=1985.295 E(ELEC)=-27855.283 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=51.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21980.011 grad(E)=0.497 E(BOND)=707.619 E(ANGL)=241.761 | | E(DIHE)=2827.125 E(IMPR)=52.152 E(VDW )=1985.433 E(ELEC)=-27855.599 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=51.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21980.646 grad(E)=0.375 E(BOND)=707.222 E(ANGL)=241.664 | | E(DIHE)=2827.038 E(IMPR)=52.116 E(VDW )=1985.900 E(ELEC)=-27856.089 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=51.817 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21980.735 grad(E)=0.511 E(BOND)=707.087 E(ANGL)=241.664 | | E(DIHE)=2826.995 E(IMPR)=52.201 E(VDW )=1986.158 E(ELEC)=-27856.351 | | E(HARM)=0.000 E(CDIH)=9.711 E(NCS )=0.000 E(NOE )=51.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21980.958 grad(E)=0.959 E(BOND)=706.334 E(ANGL)=241.354 | | E(DIHE)=2827.055 E(IMPR)=52.545 E(VDW )=1986.851 E(ELEC)=-27856.626 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=51.736 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21981.163 grad(E)=0.527 E(BOND)=706.595 E(ANGL)=241.453 | | E(DIHE)=2827.029 E(IMPR)=52.193 E(VDW )=1986.563 E(ELEC)=-27856.515 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=51.762 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21981.748 grad(E)=0.334 E(BOND)=706.180 E(ANGL)=241.349 | | E(DIHE)=2827.061 E(IMPR)=52.026 E(VDW )=1986.973 E(ELEC)=-27856.826 | | E(HARM)=0.000 E(CDIH)=9.771 E(NCS )=0.000 E(NOE )=51.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21981.839 grad(E)=0.431 E(BOND)=706.022 E(ANGL)=241.341 | | E(DIHE)=2827.082 E(IMPR)=52.025 E(VDW )=1987.217 E(ELEC)=-27857.005 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=51.695 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21982.428 grad(E)=0.364 E(BOND)=706.071 E(ANGL)=241.727 | | E(DIHE)=2827.090 E(IMPR)=51.896 E(VDW )=1987.554 E(ELEC)=-27858.139 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=51.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21982.488 grad(E)=0.488 E(BOND)=706.156 E(ANGL)=241.936 | | E(DIHE)=2827.096 E(IMPR)=51.919 E(VDW )=1987.706 E(ELEC)=-27858.633 | | E(HARM)=0.000 E(CDIH)=9.709 E(NCS )=0.000 E(NOE )=51.624 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21982.705 grad(E)=0.928 E(BOND)=706.421 E(ANGL)=242.237 | | E(DIHE)=2827.127 E(IMPR)=52.064 E(VDW )=1988.236 E(ELEC)=-27860.059 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=51.553 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21982.877 grad(E)=0.522 E(BOND)=706.275 E(ANGL)=242.092 | | E(DIHE)=2827.113 E(IMPR)=51.819 E(VDW )=1988.021 E(ELEC)=-27859.491 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=51.581 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21983.384 grad(E)=0.343 E(BOND)=706.292 E(ANGL)=241.944 | | E(DIHE)=2827.115 E(IMPR)=51.716 E(VDW )=1988.337 E(ELEC)=-27860.086 | | E(HARM)=0.000 E(CDIH)=9.757 E(NCS )=0.000 E(NOE )=51.542 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21983.434 grad(E)=0.436 E(BOND)=706.343 E(ANGL)=241.908 | | E(DIHE)=2827.118 E(IMPR)=51.759 E(VDW )=1988.476 E(ELEC)=-27860.341 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=51.525 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21983.943 grad(E)=0.343 E(BOND)=706.299 E(ANGL)=241.649 | | E(DIHE)=2827.114 E(IMPR)=51.728 E(VDW )=1988.836 E(ELEC)=-27860.871 | | E(HARM)=0.000 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=51.503 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21983.997 grad(E)=0.457 E(BOND)=706.332 E(ANGL)=241.567 | | E(DIHE)=2827.114 E(IMPR)=51.792 E(VDW )=1989.001 E(ELEC)=-27861.107 | | E(HARM)=0.000 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=51.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21984.319 grad(E)=0.742 E(BOND)=706.714 E(ANGL)=241.484 | | E(DIHE)=2827.139 E(IMPR)=52.073 E(VDW )=1989.482 E(ELEC)=-27862.492 | | E(HARM)=0.000 E(CDIH)=9.790 E(NCS )=0.000 E(NOE )=51.492 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21984.391 grad(E)=0.500 E(BOND)=706.568 E(ANGL)=241.487 | | E(DIHE)=2827.131 E(IMPR)=51.878 E(VDW )=1989.335 E(ELEC)=-27862.077 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=51.492 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21984.910 grad(E)=0.324 E(BOND)=706.992 E(ANGL)=241.531 | | E(DIHE)=2827.154 E(IMPR)=51.842 E(VDW )=1989.671 E(ELEC)=-27863.374 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=51.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21984.967 grad(E)=0.413 E(BOND)=707.241 E(ANGL)=241.588 | | E(DIHE)=2827.167 E(IMPR)=51.906 E(VDW )=1989.829 E(ELEC)=-27863.970 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=51.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21985.494 grad(E)=0.320 E(BOND)=707.480 E(ANGL)=241.441 | | E(DIHE)=2827.285 E(IMPR)=51.802 E(VDW )=1990.077 E(ELEC)=-27864.918 | | E(HARM)=0.000 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=51.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21985.562 grad(E)=0.436 E(BOND)=707.669 E(ANGL)=241.409 | | E(DIHE)=2827.348 E(IMPR)=51.822 E(VDW )=1990.208 E(ELEC)=-27865.398 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=51.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21985.809 grad(E)=0.840 E(BOND)=707.571 E(ANGL)=240.991 | | E(DIHE)=2827.476 E(IMPR)=52.102 E(VDW )=1990.459 E(ELEC)=-27865.907 | | E(HARM)=0.000 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=51.636 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21985.937 grad(E)=0.506 E(BOND)=707.570 E(ANGL)=241.121 | | E(DIHE)=2827.427 E(IMPR)=51.849 E(VDW )=1990.364 E(ELEC)=-27865.721 | | E(HARM)=0.000 E(CDIH)=9.844 E(NCS )=0.000 E(NOE )=51.610 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21986.386 grad(E)=0.367 E(BOND)=707.322 E(ANGL)=240.882 | | E(DIHE)=2827.424 E(IMPR)=51.790 E(VDW )=1990.524 E(ELEC)=-27865.839 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=51.664 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21986.404 grad(E)=0.439 E(BOND)=707.284 E(ANGL)=240.839 | | E(DIHE)=2827.424 E(IMPR)=51.825 E(VDW )=1990.565 E(ELEC)=-27865.866 | | E(HARM)=0.000 E(CDIH)=9.848 E(NCS )=0.000 E(NOE )=51.678 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21986.827 grad(E)=0.382 E(BOND)=707.101 E(ANGL)=240.783 | | E(DIHE)=2827.405 E(IMPR)=51.792 E(VDW )=1990.668 E(ELEC)=-27866.156 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=51.735 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21986.844 grad(E)=0.465 E(BOND)=707.075 E(ANGL)=240.782 | | E(DIHE)=2827.400 E(IMPR)=51.837 E(VDW )=1990.696 E(ELEC)=-27866.228 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=51.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21987.250 grad(E)=0.476 E(BOND)=706.950 E(ANGL)=240.880 | | E(DIHE)=2827.411 E(IMPR)=51.844 E(VDW )=1990.793 E(ELEC)=-27866.817 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=51.812 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21987.253 grad(E)=0.440 E(BOND)=706.952 E(ANGL)=240.869 | | E(DIHE)=2827.410 E(IMPR)=51.825 E(VDW )=1990.786 E(ELEC)=-27866.775 | | E(HARM)=0.000 E(CDIH)=9.874 E(NCS )=0.000 E(NOE )=51.808 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21987.676 grad(E)=0.375 E(BOND)=706.723 E(ANGL)=240.977 | | E(DIHE)=2827.373 E(IMPR)=51.799 E(VDW )=1990.875 E(ELEC)=-27867.169 | | E(HARM)=0.000 E(CDIH)=9.912 E(NCS )=0.000 E(NOE )=51.833 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21987.687 grad(E)=0.440 E(BOND)=706.695 E(ANGL)=241.009 | | E(DIHE)=2827.367 E(IMPR)=51.836 E(VDW )=1990.894 E(ELEC)=-27867.246 | | E(HARM)=0.000 E(CDIH)=9.920 E(NCS )=0.000 E(NOE )=51.839 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21988.076 grad(E)=0.487 E(BOND)=706.268 E(ANGL)=241.015 | | E(DIHE)=2827.309 E(IMPR)=51.839 E(VDW )=1990.978 E(ELEC)=-27867.242 | | E(HARM)=0.000 E(CDIH)=9.928 E(NCS )=0.000 E(NOE )=51.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21988.080 grad(E)=0.438 E(BOND)=706.300 E(ANGL)=241.009 | | E(DIHE)=2827.314 E(IMPR)=51.813 E(VDW )=1990.969 E(ELEC)=-27867.243 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=51.832 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21988.528 grad(E)=0.345 E(BOND)=705.978 E(ANGL)=240.918 | | E(DIHE)=2827.239 E(IMPR)=51.693 E(VDW )=1991.023 E(ELEC)=-27867.089 | | E(HARM)=0.000 E(CDIH)=9.912 E(NCS )=0.000 E(NOE )=51.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21988.538 grad(E)=0.397 E(BOND)=705.940 E(ANGL)=240.913 | | E(DIHE)=2827.227 E(IMPR)=51.709 E(VDW )=1991.033 E(ELEC)=-27867.062 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | 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 | ------------------------------------------------------------------------------- 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. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.042 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.928 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.218 E(NOE)= 2.368 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.978 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.278 E(NOE)= 3.864 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.669 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.219 E(NOE)= 2.407 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.345 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.265 E(NOE)= 3.507 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 6 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 6 of 1455 NOEs X-PLOR> evaluate ($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 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.962 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.162 E(NOE)= 1.319 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.971 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 44 ========== 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)= 1.188 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.870 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.042 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.246 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.349 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.139 E(NOE)= 0.965 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.002 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.603 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.153 E(NOE)= 1.178 ========== spectrum 1 restraint 133 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB2 R= 3.570 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.468 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.168 E(NOE)= 1.418 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.495 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.195 E(NOE)= 1.908 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.559 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.565 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.145 E(NOE)= 1.044 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 201 ========== set-i-atoms 96 MET HB1 set-j-atoms 97 PHE HN R= 4.312 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.112 E(NOE)= 0.624 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.300 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.130 E(NOE)= 0.846 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.924 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.154 E(NOE)= 1.192 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.928 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.218 E(NOE)= 2.368 ========== spectrum 1 restraint 289 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.936 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.146 E(NOE)= 1.070 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.978 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.278 E(NOE)= 3.864 ========== spectrum 1 restraint 334 ========== set-i-atoms 45 PHE HN set-j-atoms 94 THR HB R= 4.932 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.524 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.164 E(NOE)= 1.339 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.814 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.540 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.120 E(NOE)= 0.723 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.631 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.151 E(NOE)= 1.147 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.669 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.219 E(NOE)= 2.407 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.867 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.345 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.265 E(NOE)= 3.507 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 31 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 31 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 31.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.266819E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 45 PHE N 45 PHE CA 45 PHE C 46 THR N Dihedral= 113.759 Energy= 0.008 C= 1.000 Equil= 132.000 Delta= 5.241 Range= 13.000 Exponent= 2 ======================================== 45 PHE C 46 THR N 46 THR CA 46 THR C Dihedral= -160.407 Energy= 0.009 C= 1.000 Equil= -139.000 Delta= 5.407 Range= 16.000 Exponent= 2 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.432 Energy= 0.009 C= 1.000 Equil= 132.000 Delta= 5.568 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 3 RMS deviation= 0.938 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.937678 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 3.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.266 1.329 -0.063 0.982 250.000 ( 95 N | 95 CA ) 1.397 1.458 -0.061 0.918 250.000 ( 97 N | 97 CA ) 1.404 1.458 -0.054 0.733 250.000 ( 111 N | 111 CA ) 1.402 1.458 -0.056 0.787 250.000 ( 123 N | 123 CA ) 1.406 1.458 -0.052 0.673 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188473E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 C | 18 N | 18 HN ) 113.826 119.249 -5.423 0.448 50.000 ( 30 HN | 30 N | 30 CA ) 113.742 119.237 -5.495 0.460 50.000 ( 30 CB | 30 CG | 30 HG1 ) 103.506 108.724 -5.217 0.415 50.000 ( 31 HN | 31 N | 31 CA ) 112.973 119.237 -6.264 0.598 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.404 109.283 -5.880 0.527 50.000 ( 30 C | 31 N | 31 HN ) 125.864 119.249 6.615 0.666 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.516 108.693 5.823 0.516 50.000 ( 40 N | 40 CA | 40 C ) 104.757 111.140 -6.383 3.103 250.000 ( 63 CB | 63 CG | 63 HG ) 98.238 109.249 -11.011 1.847 50.000 ( 63 HG | 63 CG | 63 CD1 ) 114.146 108.128 6.018 0.552 50.000 ( 71 N | 71 CA | 71 C ) 105.591 111.140 -5.549 2.345 250.000 ( 74 N | 74 CA | 74 C ) 104.078 111.140 -7.062 3.797 250.000 ( 74 CA | 74 CB | 74 CG ) 119.697 114.059 5.639 2.421 250.000 ( 74 CB | 74 CG | 74 CD ) 116.672 111.312 5.360 2.188 250.000 ( 80 HN | 80 N | 80 CA ) 114.090 119.237 -5.147 0.403 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 115.542 109.469 6.073 0.562 50.000 ( 100 N | 100 CA | 100 HA ) 102.541 108.051 -5.510 0.462 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.313 109.283 -6.970 0.740 50.000 ( 123 HN | 123 N | 123 CA ) 111.621 119.237 -7.616 0.883 50.000 ( 123 CB | 123 CG | 123 HG ) 104.204 109.249 -5.045 0.388 50.000 ( 122 C | 123 N | 123 HN ) 126.735 119.249 7.487 0.854 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.049 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04888 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) -173.917 180.000 -6.083 1.127 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.223 180.000 -6.777 1.399 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.066 180.000 5.934 1.073 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.839 180.000 5.161 0.811 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.476 180.000 5.524 0.930 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.270 180.000 -6.730 1.380 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 171.371 180.000 8.629 2.268 100.000 0 ( 109 CA | 109 C | 110 N | 110 CA ) -174.690 180.000 -5.310 0.859 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 169.385 180.000 10.615 3.432 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -172.644 180.000 -7.356 1.648 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.127 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.12697 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4038 atoms have been selected out of 5998 SELRPN: 4038 atoms have been selected out of 5998 SELRPN: 4038 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5998 SELRPN: 1960 atoms have been selected out of 5998 SELRPN: 1960 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 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 5998 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12114 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22149.058 grad(E)=2.510 E(BOND)=705.940 E(ANGL)=130.105 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1991.033 E(ELEC)=-27867.062 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.3232 ----------------------- | Etotal =-3221.444 grad(E)=89.330 E(BOND)=9517.369 E(ANGL)=10395.831 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=2428.322 E(ELEC)=-28453.892 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-22149.189 grad(E)=2.514 E(BOND)=707.156 E(ANGL)=130.476 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1990.936 E(ELEC)=-27868.682 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22149.397 grad(E)=2.511 E(BOND)=707.696 E(ANGL)=130.197 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1990.792 E(ELEC)=-27869.009 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-22149.510 grad(E)=2.518 E(BOND)=708.592 E(ANGL)=129.861 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1990.596 E(ELEC)=-27869.484 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22150.050 grad(E)=2.513 E(BOND)=709.095 E(ANGL)=129.756 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1990.346 E(ELEC)=-27870.173 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-22150.506 grad(E)=2.516 E(BOND)=710.572 E(ANGL)=129.619 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1989.969 E(ELEC)=-27871.593 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-22150.386 grad(E)=2.583 E(BOND)=707.065 E(ANGL)=132.089 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1989.382 E(ELEC)=-27869.847 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0009 ----------------------- | Etotal =-22150.891 grad(E)=2.521 E(BOND)=708.740 E(ANGL)=130.562 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1989.662 E(ELEC)=-27870.781 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-22151.032 grad(E)=2.520 E(BOND)=704.393 E(ANGL)=129.930 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1989.068 E(ELEC)=-27865.349 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-22151.126 grad(E)=2.509 E(BOND)=706.010 E(ANGL)=130.102 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1989.292 E(ELEC)=-27867.456 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-22151.218 grad(E)=2.509 E(BOND)=705.892 E(ANGL)=130.089 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1989.184 E(ELEC)=-27867.309 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0033 ----------------------- | Etotal =-22151.809 grad(E)=2.514 E(BOND)=704.986 E(ANGL)=129.996 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1988.250 E(ELEC)=-27865.968 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0030 ----------------------- | Etotal =-22151.980 grad(E)=2.529 E(BOND)=704.405 E(ANGL)=129.958 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1987.471 E(ELEC)=-27864.739 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-22152.376 grad(E)=2.553 E(BOND)=706.808 E(ANGL)=131.584 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1985.877 E(ELEC)=-27867.571 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-22152.536 grad(E)=2.523 E(BOND)=705.872 E(ANGL)=130.860 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1986.401 E(ELEC)=-27866.595 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-22152.804 grad(E)=2.513 E(BOND)=706.179 E(ANGL)=129.877 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1985.637 E(ELEC)=-27865.422 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-22152.842 grad(E)=2.509 E(BOND)=706.035 E(ANGL)=130.098 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1985.830 E(ELEC)=-27865.730 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-22152.922 grad(E)=2.509 E(BOND)=706.439 E(ANGL)=130.035 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1985.701 E(ELEC)=-27866.023 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0036 ----------------------- | Etotal =-22153.296 grad(E)=2.523 E(BOND)=710.275 E(ANGL)=129.581 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1984.576 E(ELEC)=-27868.654 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-22153.714 grad(E)=2.520 E(BOND)=713.868 E(ANGL)=130.029 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1983.161 E(ELEC)=-27871.698 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22153.714 grad(E)=2.520 E(BOND)=713.822 E(ANGL)=130.021 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1983.178 E(ELEC)=-27871.661 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-22154.164 grad(E)=2.513 E(BOND)=711.886 E(ANGL)=129.598 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1981.895 E(ELEC)=-27868.470 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-22154.269 grad(E)=2.519 E(BOND)=710.538 E(ANGL)=129.341 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1980.942 E(ELEC)=-27866.016 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-22154.494 grad(E)=2.518 E(BOND)=704.319 E(ANGL)=130.578 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1978.930 E(ELEC)=-27859.246 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0003 ----------------------- | Etotal =-22154.592 grad(E)=2.510 E(BOND)=706.410 E(ANGL)=130.090 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1979.632 E(ELEC)=-27861.649 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-22154.701 grad(E)=2.511 E(BOND)=705.552 E(ANGL)=130.259 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1979.215 E(ELEC)=-27860.653 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-22154.709 grad(E)=2.514 E(BOND)=705.246 E(ANGL)=130.339 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1979.062 E(ELEC)=-27860.282 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-22154.903 grad(E)=2.512 E(BOND)=704.502 E(ANGL)=130.256 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1978.512 E(ELEC)=-27859.100 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-22155.048 grad(E)=2.520 E(BOND)=703.225 E(ANGL)=130.174 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1977.494 E(ELEC)=-27856.867 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-22155.592 grad(E)=2.512 E(BOND)=702.966 E(ANGL)=130.321 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1976.385 E(ELEC)=-27856.189 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0009 ----------------------- | Etotal =-22155.910 grad(E)=2.511 E(BOND)=702.868 E(ANGL)=130.615 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1974.772 E(ELEC)=-27855.090 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-22155.653 grad(E)=2.562 E(BOND)=707.351 E(ANGL)=128.905 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1974.153 E(ELEC)=-27856.989 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-22156.007 grad(E)=2.512 E(BOND)=704.352 E(ANGL)=129.903 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1974.555 E(ELEC)=-27855.743 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-22156.151 grad(E)=2.509 E(BOND)=707.366 E(ANGL)=129.746 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1974.373 E(ELEC)=-27858.561 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-22156.195 grad(E)=2.512 E(BOND)=710.236 E(ANGL)=129.628 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1974.205 E(ELEC)=-27861.190 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-22156.450 grad(E)=2.512 E(BOND)=712.071 E(ANGL)=129.822 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1973.875 E(ELEC)=-27863.144 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-22156.492 grad(E)=2.518 E(BOND)=713.243 E(ANGL)=129.971 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1973.683 E(ELEC)=-27864.315 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-22156.965 grad(E)=2.514 E(BOND)=711.584 E(ANGL)=129.535 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1972.878 E(ELEC)=-27861.889 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-22157.227 grad(E)=2.522 E(BOND)=709.352 E(ANGL)=129.016 | | E(DIHE)=2827.227 E(IMPR)=1.996 E(VDW )=1971.753 E(ELEC)=-27858.273 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | 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 | ------------------------------------------------------------------------------- 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 5998 X-PLOR> vector do (refx=x) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5998 SELRPN: 0 atoms have been selected out of 5998 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17994 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 798619 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 =-24419.009 grad(E)=2.306 E(BOND)=709.352 E(ANGL)=129.016 | | E(DIHE)=565.445 E(IMPR)=1.996 E(VDW )=1971.753 E(ELEC)=-27858.273 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=51.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24428.126 grad(E)=1.942 E(BOND)=705.703 E(ANGL)=129.996 | | E(DIHE)=565.705 E(IMPR)=2.080 E(VDW )=1970.054 E(ELEC)=-27861.867 | | E(HARM)=0.010 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=51.630 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24447.775 grad(E)=2.278 E(BOND)=702.108 E(ANGL)=140.588 | | E(DIHE)=567.035 E(IMPR)=2.637 E(VDW )=1962.423 E(ELEC)=-27878.677 | | E(HARM)=0.320 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=50.886 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24476.556 grad(E)=1.736 E(BOND)=687.933 E(ANGL)=154.267 | | E(DIHE)=567.753 E(IMPR)=4.343 E(VDW )=1952.093 E(ELEC)=-27895.110 | | E(HARM)=1.422 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=45.849 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24476.561 grad(E)=1.760 E(BOND)=687.986 E(ANGL)=154.531 | | E(DIHE)=567.763 E(IMPR)=4.371 E(VDW )=1951.967 E(ELEC)=-27895.323 | | E(HARM)=1.443 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=45.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24498.778 grad(E)=1.499 E(BOND)=685.777 E(ANGL)=160.429 | | E(DIHE)=569.029 E(IMPR)=6.412 E(VDW )=1941.358 E(ELEC)=-27910.506 | | E(HARM)=2.652 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=42.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24501.577 grad(E)=2.035 E(BOND)=689.331 E(ANGL)=165.539 | | E(DIHE)=569.720 E(IMPR)=7.693 E(VDW )=1936.402 E(ELEC)=-27918.133 | | E(HARM)=3.500 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=40.440 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24517.893 grad(E)=1.971 E(BOND)=693.814 E(ANGL)=174.373 | | E(DIHE)=571.440 E(IMPR)=12.453 E(VDW )=1919.483 E(ELEC)=-27937.042 | | E(HARM)=6.846 E(CDIH)=3.805 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24520.129 grad(E)=1.413 E(BOND)=688.430 E(ANGL)=170.730 | | E(DIHE)=570.969 E(IMPR)=11.076 E(VDW )=1923.602 E(ELEC)=-27932.177 | | E(HARM)=5.819 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=37.794 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24531.936 grad(E)=1.145 E(BOND)=690.356 E(ANGL)=168.481 | | E(DIHE)=571.236 E(IMPR)=12.645 E(VDW )=1919.121 E(ELEC)=-27940.473 | | E(HARM)=6.879 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=36.817 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24533.519 grad(E)=1.534 E(BOND)=694.147 E(ANGL)=168.476 | | E(DIHE)=571.390 E(IMPR)=13.548 E(VDW )=1916.887 E(ELEC)=-27944.839 | | E(HARM)=7.536 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=36.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24543.653 grad(E)=1.479 E(BOND)=697.525 E(ANGL)=168.430 | | E(DIHE)=572.155 E(IMPR)=16.288 E(VDW )=1912.782 E(ELEC)=-27958.867 | | E(HARM)=9.664 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=35.076 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24544.285 grad(E)=1.179 E(BOND)=695.286 E(ANGL)=167.698 | | E(DIHE)=571.999 E(IMPR)=15.715 E(VDW )=1913.516 E(ELEC)=-27956.122 | | E(HARM)=9.193 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=35.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24552.841 grad(E)=0.947 E(BOND)=692.345 E(ANGL)=166.833 | | E(DIHE)=572.037 E(IMPR)=16.773 E(VDW )=1913.396 E(ELEC)=-27962.517 | | E(HARM)=10.192 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=34.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24554.381 grad(E)=1.307 E(BOND)=692.899 E(ANGL)=167.338 | | E(DIHE)=572.076 E(IMPR)=17.501 E(VDW )=1913.429 E(ELEC)=-27966.636 | | E(HARM)=10.931 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=34.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24562.063 grad(E)=1.320 E(BOND)=688.589 E(ANGL)=169.707 | | E(DIHE)=572.177 E(IMPR)=19.139 E(VDW )=1914.867 E(ELEC)=-27978.935 | | E(HARM)=13.074 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=35.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24562.534 grad(E)=1.049 E(BOND)=688.140 E(ANGL)=168.788 | | E(DIHE)=572.153 E(IMPR)=18.803 E(VDW )=1914.538 E(ELEC)=-27976.552 | | E(HARM)=12.615 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=34.995 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24569.528 grad(E)=0.832 E(BOND)=684.635 E(ANGL)=167.099 | | E(DIHE)=572.259 E(IMPR)=19.387 E(VDW )=1914.898 E(ELEC)=-27980.259 | | E(HARM)=13.787 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=35.150 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24570.574 grad(E)=1.096 E(BOND)=684.261 E(ANGL)=166.948 | | E(DIHE)=572.324 E(IMPR)=19.738 E(VDW )=1915.175 E(ELEC)=-27982.305 | | E(HARM)=14.510 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=35.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24576.273 grad(E)=1.339 E(BOND)=688.340 E(ANGL)=169.560 | | E(DIHE)=572.620 E(IMPR)=20.877 E(VDW )=1913.649 E(ELEC)=-27996.798 | | E(HARM)=16.860 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=34.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24576.807 grad(E)=1.007 E(BOND)=686.163 E(ANGL)=168.547 | | E(DIHE)=572.549 E(IMPR)=20.604 E(VDW )=1913.958 E(ELEC)=-27993.510 | | E(HARM)=16.287 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=35.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24583.915 grad(E)=0.783 E(BOND)=684.509 E(ANGL)=170.132 | | E(DIHE)=572.855 E(IMPR)=21.332 E(VDW )=1911.489 E(ELEC)=-28000.556 | | E(HARM)=18.074 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=34.924 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-24585.102 grad(E)=1.082 E(BOND)=685.254 E(ANGL)=172.035 | | E(DIHE)=573.049 E(IMPR)=21.814 E(VDW )=1910.085 E(ELEC)=-28004.851 | | E(HARM)=19.279 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=34.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24591.360 grad(E)=1.293 E(BOND)=687.230 E(ANGL)=177.111 | | E(DIHE)=573.649 E(IMPR)=23.013 E(VDW )=1905.068 E(ELEC)=-28017.849 | | E(HARM)=22.704 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=34.577 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-24591.763 grad(E)=1.025 E(BOND)=685.784 E(ANGL)=175.703 | | E(DIHE)=573.527 E(IMPR)=22.759 E(VDW )=1906.011 E(ELEC)=-28015.282 | | E(HARM)=21.975 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=34.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24597.909 grad(E)=0.916 E(BOND)=685.680 E(ANGL)=178.111 | | E(DIHE)=574.228 E(IMPR)=23.596 E(VDW )=1901.676 E(ELEC)=-28022.977 | | E(HARM)=24.679 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=34.318 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24597.909 grad(E)=0.926 E(BOND)=685.721 E(ANGL)=178.158 | | E(DIHE)=574.237 E(IMPR)=23.607 E(VDW )=1901.627 E(ELEC)=-28023.067 | | E(HARM)=24.713 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=34.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-24602.961 grad(E)=0.858 E(BOND)=683.470 E(ANGL)=180.451 | | E(DIHE)=574.822 E(IMPR)=24.437 E(VDW )=1898.540 E(ELEC)=-28028.187 | | E(HARM)=27.139 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=33.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24602.961 grad(E)=0.861 E(BOND)=683.473 E(ANGL)=180.464 | | E(DIHE)=574.824 E(IMPR)=24.440 E(VDW )=1898.529 E(ELEC)=-28028.204 | | E(HARM)=27.148 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=33.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24607.180 grad(E)=0.879 E(BOND)=682.442 E(ANGL)=182.930 | | E(DIHE)=575.306 E(IMPR)=25.130 E(VDW )=1896.282 E(ELEC)=-28034.394 | | E(HARM)=29.250 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=33.124 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24607.180 grad(E)=0.880 E(BOND)=682.445 E(ANGL)=182.937 | | E(DIHE)=575.307 E(IMPR)=25.132 E(VDW )=1896.278 E(ELEC)=-28034.405 | | E(HARM)=29.254 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=33.123 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24611.289 grad(E)=0.768 E(BOND)=681.600 E(ANGL)=183.361 | | E(DIHE)=575.793 E(IMPR)=25.694 E(VDW )=1894.676 E(ELEC)=-28039.422 | | E(HARM)=31.321 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=32.492 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24611.294 grad(E)=0.745 E(BOND)=681.543 E(ANGL)=183.310 | | E(DIHE)=575.776 E(IMPR)=25.674 E(VDW )=1894.726 E(ELEC)=-28039.256 | | E(HARM)=31.249 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=32.511 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24614.795 grad(E)=0.691 E(BOND)=682.193 E(ANGL)=183.626 | | E(DIHE)=576.051 E(IMPR)=26.065 E(VDW )=1893.833 E(ELEC)=-28044.451 | | E(HARM)=32.542 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=32.100 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24614.889 grad(E)=0.800 E(BOND)=682.691 E(ANGL)=183.813 | | E(DIHE)=576.106 E(IMPR)=26.145 E(VDW )=1893.674 E(ELEC)=-28045.449 | | E(HARM)=32.805 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=32.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24618.313 grad(E)=0.744 E(BOND)=682.534 E(ANGL)=185.200 | | E(DIHE)=576.337 E(IMPR)=26.785 E(VDW )=1892.409 E(ELEC)=-28051.051 | | E(HARM)=34.402 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=31.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24618.321 grad(E)=0.711 E(BOND)=682.436 E(ANGL)=185.102 | | E(DIHE)=576.327 E(IMPR)=26.755 E(VDW )=1892.462 E(ELEC)=-28050.799 | | E(HARM)=34.326 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=31.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24621.214 grad(E)=0.657 E(BOND)=682.193 E(ANGL)=184.852 | | E(DIHE)=576.629 E(IMPR)=27.211 E(VDW )=1891.413 E(ELEC)=-28053.431 | | E(HARM)=35.443 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=31.260 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24621.258 grad(E)=0.731 E(BOND)=682.386 E(ANGL)=184.900 | | E(DIHE)=576.672 E(IMPR)=27.278 E(VDW )=1891.276 E(ELEC)=-28053.795 | | E(HARM)=35.606 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=31.205 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24624.037 grad(E)=0.687 E(BOND)=682.901 E(ANGL)=184.491 | | E(DIHE)=576.918 E(IMPR)=27.651 E(VDW )=1889.852 E(ELEC)=-28056.749 | | E(HARM)=36.722 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=31.053 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17994 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24660.759 grad(E)=0.758 E(BOND)=682.901 E(ANGL)=184.491 | | E(DIHE)=576.918 E(IMPR)=27.651 E(VDW )=1889.852 E(ELEC)=-28056.749 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=31.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-24658.874 grad(E)=1.786 E(BOND)=682.653 E(ANGL)=191.241 | | E(DIHE)=577.521 E(IMPR)=28.728 E(VDW )=1887.669 E(ELEC)=-28061.620 | | E(HARM)=0.076 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=31.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24662.886 grad(E)=0.612 E(BOND)=680.750 E(ANGL)=186.851 | | E(DIHE)=577.168 E(IMPR)=28.098 E(VDW )=1888.909 E(ELEC)=-28058.807 | | E(HARM)=0.014 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=31.134 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24664.864 grad(E)=0.436 E(BOND)=679.301 E(ANGL)=189.054 | | E(DIHE)=577.348 E(IMPR)=28.724 E(VDW )=1888.125 E(ELEC)=-28061.432 | | E(HARM)=0.046 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=30.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24665.316 grad(E)=0.595 E(BOND)=678.750 E(ANGL)=191.017 | | E(DIHE)=577.487 E(IMPR)=29.207 E(VDW )=1887.552 E(ELEC)=-28063.420 | | E(HARM)=0.090 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=30.807 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24667.604 grad(E)=0.657 E(BOND)=677.941 E(ANGL)=194.600 | | E(DIHE)=578.059 E(IMPR)=30.588 E(VDW )=1885.222 E(ELEC)=-28067.502 | | E(HARM)=0.255 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=30.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24667.605 grad(E)=0.669 E(BOND)=677.947 E(ANGL)=194.689 | | E(DIHE)=578.071 E(IMPR)=30.618 E(VDW )=1885.174 E(ELEC)=-28067.589 | | E(HARM)=0.259 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=30.356 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24670.094 grad(E)=0.574 E(BOND)=677.781 E(ANGL)=198.325 | | E(DIHE)=578.677 E(IMPR)=32.121 E(VDW )=1882.062 E(ELEC)=-28072.377 | | E(HARM)=0.550 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=30.114 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-24670.105 grad(E)=0.613 E(BOND)=677.871 E(ANGL)=198.626 | | E(DIHE)=578.722 E(IMPR)=32.232 E(VDW )=1881.842 E(ELEC)=-28072.725 | | E(HARM)=0.577 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=30.097 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24672.630 grad(E)=0.552 E(BOND)=678.830 E(ANGL)=201.287 | | E(DIHE)=579.172 E(IMPR)=33.656 E(VDW )=1879.087 E(ELEC)=-28078.143 | | E(HARM)=0.970 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=29.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-24672.735 grad(E)=0.668 E(BOND)=679.386 E(ANGL)=202.040 | | E(DIHE)=579.285 E(IMPR)=34.018 E(VDW )=1878.423 E(ELEC)=-28079.489 | | E(HARM)=1.090 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=29.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24675.417 grad(E)=0.653 E(BOND)=680.532 E(ANGL)=204.488 | | E(DIHE)=579.794 E(IMPR)=35.685 E(VDW )=1876.055 E(ELEC)=-28085.906 | | E(HARM)=1.792 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=29.532 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24675.419 grad(E)=0.670 E(BOND)=680.603 E(ANGL)=204.571 | | E(DIHE)=579.808 E(IMPR)=35.733 E(VDW )=1875.992 E(ELEC)=-28086.087 | | E(HARM)=1.815 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=29.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24678.397 grad(E)=0.612 E(BOND)=681.046 E(ANGL)=207.542 | | E(DIHE)=580.403 E(IMPR)=37.414 E(VDW )=1874.747 E(ELEC)=-28094.142 | | E(HARM)=2.775 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=29.079 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24678.431 grad(E)=0.680 E(BOND)=681.278 E(ANGL)=207.969 | | E(DIHE)=580.475 E(IMPR)=37.619 E(VDW )=1874.611 E(ELEC)=-28095.100 | | E(HARM)=2.907 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=29.028 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24681.232 grad(E)=0.673 E(BOND)=680.189 E(ANGL)=211.322 | | E(DIHE)=580.809 E(IMPR)=39.176 E(VDW )=1874.302 E(ELEC)=-28102.938 | | E(HARM)=4.280 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=29.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24681.237 grad(E)=0.644 E(BOND)=680.167 E(ANGL)=211.150 | | E(DIHE)=580.794 E(IMPR)=39.108 E(VDW )=1874.311 E(ELEC)=-28102.603 | | E(HARM)=4.214 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=29.031 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24683.925 grad(E)=0.622 E(BOND)=678.728 E(ANGL)=211.417 | | E(DIHE)=581.280 E(IMPR)=40.187 E(VDW )=1874.527 E(ELEC)=-28107.437 | | E(HARM)=5.608 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=28.953 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24683.930 grad(E)=0.648 E(BOND)=678.730 E(ANGL)=211.456 | | E(DIHE)=581.302 E(IMPR)=40.235 E(VDW )=1874.540 E(ELEC)=-28107.648 | | E(HARM)=5.675 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=28.950 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24686.172 grad(E)=0.730 E(BOND)=678.887 E(ANGL)=211.691 | | E(DIHE)=581.695 E(IMPR)=41.116 E(VDW )=1874.762 E(ELEC)=-28113.223 | | E(HARM)=7.391 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=28.769 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24686.243 grad(E)=0.615 E(BOND)=678.611 E(ANGL)=211.568 | | E(DIHE)=581.635 E(IMPR)=40.982 E(VDW )=1874.718 E(ELEC)=-28112.390 | | E(HARM)=7.115 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=28.794 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24688.846 grad(E)=0.583 E(BOND)=678.057 E(ANGL)=211.455 | | E(DIHE)=581.872 E(IMPR)=41.362 E(VDW )=1874.460 E(ELEC)=-28116.276 | | E(HARM)=8.517 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=28.823 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24689.017 grad(E)=0.738 E(BOND)=678.219 E(ANGL)=211.559 | | E(DIHE)=581.952 E(IMPR)=41.495 E(VDW )=1874.395 E(ELEC)=-28117.559 | | E(HARM)=9.018 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=28.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24692.169 grad(E)=0.644 E(BOND)=678.885 E(ANGL)=211.980 | | E(DIHE)=582.578 E(IMPR)=41.700 E(VDW )=1873.180 E(ELEC)=-28122.901 | | E(HARM)=10.996 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=28.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24692.250 grad(E)=0.746 E(BOND)=679.261 E(ANGL)=212.164 | | E(DIHE)=582.698 E(IMPR)=41.745 E(VDW )=1872.966 E(ELEC)=-28123.915 | | E(HARM)=11.403 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=28.723 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24694.837 grad(E)=0.747 E(BOND)=681.382 E(ANGL)=213.587 | | E(DIHE)=583.191 E(IMPR)=41.907 E(VDW )=1870.796 E(ELEC)=-28130.567 | | E(HARM)=13.973 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=28.443 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24694.959 grad(E)=0.603 E(BOND)=680.633 E(ANGL)=213.237 | | E(DIHE)=583.103 E(IMPR)=41.872 E(VDW )=1871.162 E(ELEC)=-28129.398 | | E(HARM)=13.495 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=28.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24697.174 grad(E)=0.461 E(BOND)=679.824 E(ANGL)=214.647 | | E(DIHE)=583.464 E(IMPR)=41.998 E(VDW )=1869.365 E(ELEC)=-28132.216 | | E(HARM)=14.929 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=28.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24697.329 grad(E)=0.583 E(BOND)=679.893 E(ANGL)=215.280 | | E(DIHE)=583.590 E(IMPR)=42.048 E(VDW )=1868.767 E(ELEC)=-28133.185 | | E(HARM)=15.449 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=28.410 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24698.521 grad(E)=0.727 E(BOND)=679.021 E(ANGL)=218.023 | | E(DIHE)=584.154 E(IMPR)=42.229 E(VDW )=1866.524 E(ELEC)=-28136.463 | | E(HARM)=17.340 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=28.175 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24698.847 grad(E)=0.463 E(BOND)=678.878 E(ANGL)=217.005 | | E(DIHE)=583.973 E(IMPR)=42.166 E(VDW )=1867.217 E(ELEC)=-28135.423 | | E(HARM)=16.720 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=28.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24700.025 grad(E)=0.351 E(BOND)=678.037 E(ANGL)=217.817 | | E(DIHE)=584.188 E(IMPR)=42.260 E(VDW )=1866.265 E(ELEC)=-28136.602 | | E(HARM)=17.460 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=28.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24700.094 grad(E)=0.434 E(BOND)=677.952 E(ANGL)=218.131 | | E(DIHE)=584.255 E(IMPR)=42.292 E(VDW )=1865.981 E(ELEC)=-28136.966 | | E(HARM)=17.696 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=28.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24700.961 grad(E)=0.488 E(BOND)=677.267 E(ANGL)=219.200 | | E(DIHE)=584.601 E(IMPR)=42.483 E(VDW )=1864.951 E(ELEC)=-28138.571 | | E(HARM)=18.483 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=28.179 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24700.992 grad(E)=0.416 E(BOND)=677.279 E(ANGL)=219.001 | | E(DIHE)=584.546 E(IMPR)=42.451 E(VDW )=1865.108 E(ELEC)=-28138.319 | | E(HARM)=18.356 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=28.167 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24702.124 grad(E)=0.326 E(BOND)=676.908 E(ANGL)=219.097 | | E(DIHE)=584.776 E(IMPR)=42.659 E(VDW )=1864.570 E(ELEC)=-28139.726 | | E(HARM)=18.870 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=28.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-24702.274 grad(E)=0.435 E(BOND)=676.934 E(ANGL)=219.257 | | E(DIHE)=584.897 E(IMPR)=42.774 E(VDW )=1864.306 E(ELEC)=-28140.458 | | E(HARM)=19.151 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=28.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-24703.200 grad(E)=0.522 E(BOND)=677.673 E(ANGL)=219.055 | | E(DIHE)=585.237 E(IMPR)=43.169 E(VDW )=1863.447 E(ELEC)=-28142.700 | | E(HARM)=19.912 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=28.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-24703.276 grad(E)=0.400 E(BOND)=677.333 E(ANGL)=219.039 | | E(DIHE)=585.163 E(IMPR)=43.080 E(VDW )=1863.624 E(ELEC)=-28142.216 | | E(HARM)=19.740 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=28.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24704.217 grad(E)=0.349 E(BOND)=678.424 E(ANGL)=218.209 | | E(DIHE)=585.436 E(IMPR)=43.331 E(VDW )=1863.178 E(ELEC)=-28143.896 | | E(HARM)=20.181 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=28.355 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05982 -2.06181 40.18727 velocity [A/ps] : -0.01591 -0.01736 -0.01202 ang. mom. [amu A/ps] : -82527.85842 179323.69396 997.27034 kin. ener. [Kcal/mol] : 0.25045 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05982 -2.06181 40.18727 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22920.139 E(kin)=1804.259 temperature=100.916 | | Etotal =-24724.398 grad(E)=0.379 E(BOND)=678.424 E(ANGL)=218.209 | | E(DIHE)=585.436 E(IMPR)=43.331 E(VDW )=1863.178 E(ELEC)=-28143.896 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=28.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20836.911 E(kin)=1459.266 temperature=81.620 | | Etotal =-22296.177 grad(E)=16.609 E(BOND)=1325.007 E(ANGL)=676.640 | | E(DIHE)=601.631 E(IMPR)=72.583 E(VDW )=1877.662 E(ELEC)=-27323.703 | | E(HARM)=432.336 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=33.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21712.349 E(kin)=1446.463 temperature=80.904 | | Etotal =-23158.812 grad(E)=12.948 E(BOND)=1034.252 E(ANGL)=519.022 | | E(DIHE)=592.725 E(IMPR)=58.105 E(VDW )=1917.115 E(ELEC)=-27676.331 | | E(HARM)=358.762 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=32.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=667.106 E(kin)=181.250 temperature=10.138 | | Etotal =585.622 grad(E)=2.474 E(BOND)=109.436 E(ANGL)=105.483 | | E(DIHE)=4.955 E(IMPR)=9.260 E(VDW )=42.205 E(ELEC)=305.606 | | E(HARM)=148.005 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=2.702 | | 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 798578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21153.080 E(kin)=1823.916 temperature=102.016 | | Etotal =-22976.995 grad(E)=15.250 E(BOND)=1037.236 E(ANGL)=618.858 | | E(DIHE)=615.236 E(IMPR)=66.836 E(VDW )=1949.334 E(ELEC)=-27700.685 | | E(HARM)=400.206 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=30.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20920.463 E(kin)=1853.879 temperature=103.692 | | Etotal =-22774.342 grad(E)=14.714 E(BOND)=1112.895 E(ANGL)=607.684 | | E(DIHE)=608.769 E(IMPR)=72.843 E(VDW )=1892.750 E(ELEC)=-27537.346 | | E(HARM)=430.934 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=31.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.910 E(kin)=156.912 temperature=8.776 | | Etotal =222.702 grad(E)=1.801 E(BOND)=108.532 E(ANGL)=78.296 | | E(DIHE)=3.414 E(IMPR)=4.352 E(VDW )=31.262 E(ELEC)=125.141 | | E(HARM)=32.145 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=2.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21316.406 E(kin)=1650.171 temperature=92.298 | | Etotal =-22966.577 grad(E)=13.831 E(BOND)=1073.574 E(ANGL)=563.353 | | E(DIHE)=600.747 E(IMPR)=65.474 E(VDW )=1904.933 E(ELEC)=-27606.838 | | E(HARM)=394.848 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=31.847 | | 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 100 steps ----------------------- | E(kin)+E(total)=624.680 E(kin)=265.016 temperature=14.823 | | Etotal =482.938 grad(E)=2.337 E(BOND)=115.862 E(ANGL)=102.926 | | E(DIHE)=9.080 E(IMPR)=10.327 E(VDW )=39.086 E(ELEC)=243.633 | | E(HARM)=113.012 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=2.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21053.026 E(kin)=1835.256 temperature=102.650 | | Etotal =-22888.282 grad(E)=14.050 E(BOND)=1077.585 E(ANGL)=560.501 | | E(DIHE)=618.598 E(IMPR)=68.432 E(VDW )=1927.215 E(ELEC)=-27581.046 | | E(HARM)=407.131 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=29.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21082.088 E(kin)=1771.657 temperature=99.093 | | Etotal =-22853.745 grad(E)=14.396 E(BOND)=1099.574 E(ANGL)=584.700 | | E(DIHE)=616.317 E(IMPR)=62.997 E(VDW )=1955.416 E(ELEC)=-27628.024 | | E(HARM)=417.686 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=32.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.572 E(kin)=109.874 temperature=6.145 | | Etotal =109.196 grad(E)=1.315 E(BOND)=85.129 E(ANGL)=49.126 | | E(DIHE)=2.149 E(IMPR)=3.618 E(VDW )=17.309 E(ELEC)=44.704 | | E(HARM)=12.568 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=1.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21238.300 E(kin)=1690.666 temperature=94.563 | | Etotal =-22928.966 grad(E)=14.019 E(BOND)=1082.241 E(ANGL)=570.468 | | E(DIHE)=605.937 E(IMPR)=64.648 E(VDW )=1921.760 E(ELEC)=-27613.900 | | E(HARM)=402.461 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=32.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=522.595 E(kin)=232.650 temperature=13.013 | | Etotal =402.852 grad(E)=2.071 E(BOND)=107.309 E(ANGL)=89.265 | | E(DIHE)=10.506 E(IMPR)=8.765 E(VDW )=41.045 E(ELEC)=200.841 | | E(HARM)=93.183 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=2.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21140.565 E(kin)=1801.316 temperature=100.752 | | Etotal =-22941.881 grad(E)=13.952 E(BOND)=1073.774 E(ANGL)=578.769 | | E(DIHE)=599.337 E(IMPR)=65.213 E(VDW )=1903.783 E(ELEC)=-27601.110 | | E(HARM)=399.623 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=34.310 | | 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)=-21091.684 E(kin)=1803.277 temperature=100.861 | | Etotal =-22894.961 grad(E)=14.358 E(BOND)=1080.674 E(ANGL)=585.264 | | E(DIHE)=607.240 E(IMPR)=69.874 E(VDW )=1910.259 E(ELEC)=-27604.175 | | E(HARM)=416.446 E(CDIH)=5.833 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.193 E(kin)=74.184 temperature=4.149 | | Etotal =72.438 grad(E)=0.747 E(BOND)=69.771 E(ANGL)=26.733 | | E(DIHE)=4.444 E(IMPR)=1.707 E(VDW )=15.054 E(ELEC)=42.489 | | E(HARM)=8.618 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21201.646 E(kin)=1718.819 temperature=96.138 | | Etotal =-22920.465 grad(E)=14.104 E(BOND)=1081.849 E(ANGL)=574.167 | | E(DIHE)=606.263 E(IMPR)=65.955 E(VDW )=1918.885 E(ELEC)=-27611.469 | | E(HARM)=405.957 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=32.420 | | 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 200 steps ----------------------- | E(kin)+E(total)=457.112 E(kin)=210.590 temperature=11.779 | | Etotal =351.064 grad(E)=1.838 E(BOND)=99.266 E(ANGL)=78.714 | | E(DIHE)=9.383 E(IMPR)=7.967 E(VDW )=36.674 E(ELEC)=175.277 | | E(HARM)=81.040 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06032 -2.06042 40.18778 velocity [A/ps] : 0.00421 -0.00782 0.02512 ang. mom. [amu A/ps] : 81916.34560 89351.62424 -34115.99255 kin. ener. [Kcal/mol] : 0.25446 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06032 -2.06042 40.18778 velocity [A/ps] : -0.03645 0.03667 -0.01879 ang. mom. [amu A/ps] : 143961.18970-134444.32559 61882.56454 kin. ener. [Kcal/mol] : 1.08476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06032 -2.06042 40.18778 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19716.236 E(kin)=3625.269 temperature=202.770 | | Etotal =-23341.504 grad(E)=13.621 E(BOND)=1073.774 E(ANGL)=578.769 | | E(DIHE)=599.337 E(IMPR)=65.213 E(VDW )=1903.783 E(ELEC)=-27601.110 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=34.310 | | 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 798673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17145.795 E(kin)=3301.762 temperature=184.675 | | Etotal =-20447.557 grad(E)=22.963 E(BOND)=1872.289 E(ANGL)=1052.715 | | E(DIHE)=621.140 E(IMPR)=83.992 E(VDW )=1884.423 E(ELEC)=-26825.108 | | E(HARM)=819.191 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=36.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18190.394 E(kin)=3151.838 temperature=176.290 | | Etotal =-21342.232 grad(E)=20.245 E(BOND)=1555.846 E(ANGL)=899.938 | | E(DIHE)=609.278 E(IMPR)=73.004 E(VDW )=1930.708 E(ELEC)=-27156.155 | | E(HARM)=697.879 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=40.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=842.874 E(kin)=228.671 temperature=12.790 | | Etotal =721.928 grad(E)=1.796 E(BOND)=143.368 E(ANGL)=110.031 | | E(DIHE)=6.074 E(IMPR)=5.628 E(VDW )=57.131 E(ELEC)=317.278 | | E(HARM)=274.093 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=3.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17378.391 E(kin)=3611.201 temperature=201.983 | | Etotal =-20989.591 grad(E)=22.105 E(BOND)=1638.218 E(ANGL)=1047.834 | | E(DIHE)=633.182 E(IMPR)=86.449 E(VDW )=2010.869 E(ELEC)=-27227.051 | | E(HARM)=781.831 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=32.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17181.746 E(kin)=3623.389 temperature=202.664 | | Etotal =-20805.135 grad(E)=21.828 E(BOND)=1690.903 E(ANGL)=1008.514 | | E(DIHE)=628.053 E(IMPR)=85.156 E(VDW )=1932.358 E(ELEC)=-26991.324 | | E(HARM)=793.447 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=40.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.009 E(kin)=131.621 temperature=7.362 | | Etotal =183.209 grad(E)=0.982 E(BOND)=112.459 E(ANGL)=65.298 | | E(DIHE)=3.052 E(IMPR)=2.668 E(VDW )=44.586 E(ELEC)=155.198 | | E(HARM)=17.947 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17686.070 E(kin)=3387.613 temperature=189.477 | | Etotal =-21073.683 grad(E)=21.036 E(BOND)=1623.375 E(ANGL)=954.226 | | E(DIHE)=618.666 E(IMPR)=79.080 E(VDW )=1931.533 E(ELEC)=-27073.740 | | E(HARM)=745.663 E(CDIH)=7.406 E(NCS )=0.000 E(NOE )=40.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=784.751 E(kin)=300.661 temperature=16.817 | | Etotal =591.178 grad(E)=1.649 E(BOND)=145.467 E(ANGL)=105.511 | | E(DIHE)=10.546 E(IMPR)=7.504 E(VDW )=51.251 E(ELEC)=262.998 | | E(HARM)=200.019 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=3.310 | | 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 798313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17278.996 E(kin)=3519.585 temperature=196.858 | | Etotal =-20798.581 grad(E)=21.882 E(BOND)=1651.782 E(ANGL)=990.097 | | E(DIHE)=626.991 E(IMPR)=79.505 E(VDW )=1942.646 E(ELEC)=-26920.471 | | E(HARM)=787.180 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=35.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17341.129 E(kin)=3556.561 temperature=198.927 | | Etotal =-20897.690 grad(E)=21.563 E(BOND)=1671.160 E(ANGL)=992.532 | | E(DIHE)=628.891 E(IMPR)=80.297 E(VDW )=1962.303 E(ELEC)=-27067.872 | | E(HARM)=793.999 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=32.259 | | 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)=41.642 E(kin)=101.729 temperature=5.690 | | Etotal =107.947 grad(E)=0.895 E(BOND)=103.810 E(ANGL)=47.554 | | E(DIHE)=2.297 E(IMPR)=1.591 E(VDW )=24.242 E(ELEC)=71.082 | | E(HARM)=14.918 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=4.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17571.090 E(kin)=3443.929 temperature=192.627 | | Etotal =-21015.019 grad(E)=21.212 E(BOND)=1639.303 E(ANGL)=966.995 | | E(DIHE)=622.074 E(IMPR)=79.486 E(VDW )=1941.790 E(ELEC)=-27071.784 | | E(HARM)=761.775 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=37.492 | | 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 150 steps ----------------------- | E(kin)+E(total)=661.494 E(kin)=264.683 temperature=14.804 | | Etotal =493.722 grad(E)=1.464 E(BOND)=134.932 E(ANGL)=92.204 | | E(DIHE)=9.957 E(IMPR)=6.222 E(VDW )=46.448 E(ELEC)=218.641 | | E(HARM)=165.122 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17469.870 E(kin)=3816.580 temperature=213.470 | | Etotal =-21286.450 grad(E)=20.227 E(BOND)=1507.304 E(ANGL)=886.705 | | E(DIHE)=610.286 E(IMPR)=75.725 E(VDW )=1952.831 E(ELEC)=-27106.335 | | E(HARM)=741.139 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=35.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17325.213 E(kin)=3614.902 temperature=202.190 | | Etotal =-20940.116 grad(E)=21.572 E(BOND)=1654.330 E(ANGL)=978.634 | | E(DIHE)=616.167 E(IMPR)=80.326 E(VDW )=1955.199 E(ELEC)=-27051.083 | | E(HARM)=778.362 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=38.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.939 E(kin)=81.566 temperature=4.562 | | Etotal =112.023 grad(E)=0.633 E(BOND)=90.375 E(ANGL)=38.914 | | E(DIHE)=3.727 E(IMPR)=2.969 E(VDW )=28.229 E(ELEC)=102.613 | | E(HARM)=12.340 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=5.312 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17509.621 E(kin)=3486.673 temperature=195.018 | | Etotal =-20996.293 grad(E)=21.302 E(BOND)=1643.060 E(ANGL)=969.905 | | E(DIHE)=620.597 E(IMPR)=79.696 E(VDW )=1945.142 E(ELEC)=-27066.608 | | E(HARM)=765.922 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=37.792 | | 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 200 steps ----------------------- | E(kin)+E(total)=583.215 E(kin)=244.310 temperature=13.665 | | Etotal =432.447 grad(E)=1.316 E(BOND)=125.456 E(ANGL)=82.342 | | E(DIHE)=9.186 E(IMPR)=5.601 E(VDW )=43.023 E(ELEC)=196.381 | | E(HARM)=143.313 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=5.320 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05941 -2.05902 40.18677 velocity [A/ps] : 0.00330 0.00757 -0.00935 ang. mom. [amu A/ps] :-103514.88159 -97852.63486 39760.54741 kin. ener. [Kcal/mol] : 0.05575 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05941 -2.05902 40.18677 velocity [A/ps] : 0.00508 0.01877 -0.03286 ang. mom. [amu A/ps] : 82287.21606 -76633.44019 247603.70374 kin. ener. [Kcal/mol] : 0.52246 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05941 -2.05902 40.18677 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16693.929 E(kin)=5333.660 temperature=298.324 | | Etotal =-22027.589 grad(E)=19.768 E(BOND)=1507.304 E(ANGL)=886.705 | | E(DIHE)=610.286 E(IMPR)=75.725 E(VDW )=1952.831 E(ELEC)=-27106.335 | | E(HARM)=0.000 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=35.385 | | 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 798774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13327.905 E(kin)=5124.320 temperature=286.615 | | Etotal =-18452.225 grad(E)=27.273 E(BOND)=2356.606 E(ANGL)=1381.113 | | E(DIHE)=631.564 E(IMPR)=99.184 E(VDW )=1893.424 E(ELEC)=-26144.725 | | E(HARM)=1275.556 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=44.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14732.917 E(kin)=4808.782 temperature=268.966 | | Etotal =-19541.699 grad(E)=25.211 E(BOND)=2050.015 E(ANGL)=1280.564 | | E(DIHE)=618.751 E(IMPR)=89.478 E(VDW )=1982.084 E(ELEC)=-26643.147 | | E(HARM)=1028.025 E(CDIH)=10.336 E(NCS )=0.000 E(NOE )=42.196 | | 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)=1112.663 E(kin)=269.233 temperature=15.059 | | Etotal =968.255 grad(E)=1.736 E(BOND)=167.257 E(ANGL)=139.329 | | E(DIHE)=5.613 E(IMPR)=9.445 E(VDW )=101.497 E(ELEC)=391.711 | | E(HARM)=415.630 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13591.270 E(kin)=5373.647 temperature=300.560 | | Etotal =-18964.917 grad(E)=27.497 E(BOND)=2184.067 E(ANGL)=1504.336 | | E(DIHE)=646.477 E(IMPR)=91.987 E(VDW )=2029.512 E(ELEC)=-26565.277 | | E(HARM)=1104.825 E(CDIH)=9.347 E(NCS )=0.000 E(NOE )=29.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13366.873 E(kin)=5416.640 temperature=302.965 | | Etotal =-18783.513 grad(E)=26.947 E(BOND)=2235.522 E(ANGL)=1428.039 | | E(DIHE)=638.680 E(IMPR)=96.916 E(VDW )=1947.587 E(ELEC)=-26344.082 | | E(HARM)=1165.270 E(CDIH)=11.645 E(NCS )=0.000 E(NOE )=36.910 | | 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)=140.452 E(kin)=135.216 temperature=7.563 | | Etotal =209.959 grad(E)=0.986 E(BOND)=105.545 E(ANGL)=81.553 | | E(DIHE)=4.159 E(IMPR)=2.016 E(VDW )=36.582 E(ELEC)=140.578 | | E(HARM)=40.407 E(CDIH)=4.053 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14049.895 E(kin)=5112.711 temperature=285.966 | | Etotal =-19162.606 grad(E)=26.079 E(BOND)=2142.768 E(ANGL)=1354.301 | | E(DIHE)=628.715 E(IMPR)=93.197 E(VDW )=1964.836 E(ELEC)=-26493.614 | | E(HARM)=1096.647 E(CDIH)=10.990 E(NCS )=0.000 E(NOE )=39.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1046.610 E(kin)=371.158 temperature=20.760 | | Etotal =796.562 grad(E)=1.657 E(BOND)=167.811 E(ANGL)=135.900 | | E(DIHE)=11.122 E(IMPR)=7.776 E(VDW )=78.214 E(ELEC)=330.090 | | E(HARM)=303.149 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=6.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13443.613 E(kin)=5301.765 temperature=296.540 | | Etotal =-18745.378 grad(E)=27.376 E(BOND)=2256.558 E(ANGL)=1424.757 | | E(DIHE)=643.048 E(IMPR)=96.645 E(VDW )=2010.436 E(ELEC)=-26431.175 | | E(HARM)=1192.968 E(CDIH)=14.503 E(NCS )=0.000 E(NOE )=46.882 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13548.681 E(kin)=5335.882 temperature=298.448 | | Etotal =-18884.562 grad(E)=26.729 E(BOND)=2209.585 E(ANGL)=1380.758 | | E(DIHE)=645.697 E(IMPR)=91.158 E(VDW )=2007.603 E(ELEC)=-26443.752 | | E(HARM)=1172.570 E(CDIH)=11.419 E(NCS )=0.000 E(NOE )=40.400 | | 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)=65.839 E(kin)=101.058 temperature=5.652 | | Etotal =124.839 grad(E)=0.881 E(BOND)=101.390 E(ANGL)=69.177 | | E(DIHE)=1.162 E(IMPR)=5.685 E(VDW )=25.749 E(ELEC)=82.194 | | E(HARM)=33.380 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=4.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13882.823 E(kin)=5187.101 temperature=290.127 | | Etotal =-19069.925 grad(E)=26.296 E(BOND)=2165.041 E(ANGL)=1363.120 | | E(DIHE)=634.376 E(IMPR)=92.518 E(VDW )=1979.091 E(ELEC)=-26476.994 | | E(HARM)=1121.955 E(CDIH)=11.133 E(NCS )=0.000 E(NOE )=39.835 | | 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 150 steps ----------------------- | E(kin)+E(total)=887.430 E(kin)=326.053 temperature=18.237 | | Etotal =667.370 grad(E)=1.478 E(BOND)=152.291 E(ANGL)=118.589 | | E(DIHE)=12.124 E(IMPR)=7.212 E(VDW )=68.599 E(ELEC)=274.671 | | E(HARM)=250.836 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=5.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13639.648 E(kin)=5626.536 temperature=314.705 | | Etotal =-19266.185 grad(E)=25.083 E(BOND)=2016.286 E(ANGL)=1270.192 | | E(DIHE)=627.428 E(IMPR)=90.356 E(VDW )=1967.229 E(ELEC)=-26414.902 | | E(HARM)=1122.398 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=44.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13543.912 E(kin)=5402.880 temperature=302.195 | | Etotal =-18946.792 grad(E)=26.669 E(BOND)=2203.078 E(ANGL)=1391.683 | | E(DIHE)=634.481 E(IMPR)=93.857 E(VDW )=1946.792 E(ELEC)=-26426.752 | | E(HARM)=1154.607 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=44.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.503 E(kin)=90.467 temperature=5.060 | | Etotal =104.689 grad(E)=0.793 E(BOND)=98.420 E(ANGL)=59.739 | | E(DIHE)=5.513 E(IMPR)=3.477 E(VDW )=24.016 E(ELEC)=74.613 | | E(HARM)=18.732 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=2.383 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13798.096 E(kin)=5241.046 temperature=293.144 | | Etotal =-19039.142 grad(E)=26.389 E(BOND)=2174.550 E(ANGL)=1370.261 | | E(DIHE)=634.402 E(IMPR)=92.852 E(VDW )=1971.017 E(ELEC)=-26464.433 | | E(HARM)=1130.118 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=40.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=782.897 E(kin)=300.847 temperature=16.827 | | Etotal =582.769 grad(E)=1.349 E(BOND)=141.729 E(ANGL)=107.669 | | E(DIHE)=10.856 E(IMPR)=6.509 E(VDW )=62.202 E(ELEC)=241.761 | | E(HARM)=217.891 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=5.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05726 -2.06191 40.18356 velocity [A/ps] : 0.04296 -0.00734 0.01141 ang. mom. [amu A/ps] : -46044.66423-138425.86714 3990.23650 kin. ener. [Kcal/mol] : 0.72738 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05726 -2.06191 40.18356 velocity [A/ps] : 0.00384 0.01296 0.02071 ang. mom. [amu A/ps] :-152541.43434 -41518.82487 79290.46142 kin. ener. [Kcal/mol] : 0.21925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05726 -2.06191 40.18356 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13210.465 E(kin)=7178.118 temperature=401.489 | | Etotal =-20388.582 grad(E)=24.566 E(BOND)=2016.286 E(ANGL)=1270.192 | | E(DIHE)=627.428 E(IMPR)=90.356 E(VDW )=1967.229 E(ELEC)=-26414.902 | | E(HARM)=0.000 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=44.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9471.280 E(kin)=6866.431 temperature=384.055 | | Etotal =-16337.711 grad(E)=31.710 E(BOND)=2907.866 E(ANGL)=1892.319 | | E(DIHE)=645.554 E(IMPR)=115.109 E(VDW )=1810.718 E(ELEC)=-25449.971 | | E(HARM)=1680.445 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=45.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11042.544 E(kin)=6533.477 temperature=365.432 | | Etotal =-17576.021 grad(E)=29.592 E(BOND)=2589.874 E(ANGL)=1703.024 | | E(DIHE)=635.047 E(IMPR)=105.173 E(VDW )=1971.362 E(ELEC)=-25968.658 | | E(HARM)=1331.541 E(CDIH)=14.172 E(NCS )=0.000 E(NOE )=42.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1230.892 E(kin)=299.429 temperature=16.748 | | Etotal =1073.552 grad(E)=1.562 E(BOND)=186.286 E(ANGL)=149.007 | | E(DIHE)=5.572 E(IMPR)=7.499 E(VDW )=121.886 E(ELEC)=385.768 | | E(HARM)=543.308 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=4.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 797914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9761.442 E(kin)=7112.082 temperature=397.795 | | Etotal =-16873.524 grad(E)=31.957 E(BOND)=2932.842 E(ANGL)=1897.885 | | E(DIHE)=657.356 E(IMPR)=108.343 E(VDW )=2010.923 E(ELEC)=-26020.119 | | E(HARM)=1481.262 E(CDIH)=14.850 E(NCS )=0.000 E(NOE )=43.135 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9461.647 E(kin)=7206.841 temperature=403.095 | | Etotal =-16668.488 grad(E)=31.402 E(BOND)=2819.404 E(ANGL)=1848.960 | | E(DIHE)=647.217 E(IMPR)=107.925 E(VDW )=1893.209 E(ELEC)=-25568.249 | | E(HARM)=1523.856 E(CDIH)=14.890 E(NCS )=0.000 E(NOE )=44.300 | | 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)=146.134 E(kin)=143.628 temperature=8.033 | | Etotal =230.889 grad(E)=0.720 E(BOND)=133.190 E(ANGL)=68.847 | | E(DIHE)=4.350 E(IMPR)=4.678 E(VDW )=54.711 E(ELEC)=206.543 | | E(HARM)=66.642 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=3.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10252.096 E(kin)=6870.159 temperature=384.264 | | Etotal =-17122.255 grad(E)=30.497 E(BOND)=2704.639 E(ANGL)=1775.992 | | E(DIHE)=641.132 E(IMPR)=106.549 E(VDW )=1932.286 E(ELEC)=-25768.454 | | E(HARM)=1427.698 E(CDIH)=14.531 E(NCS )=0.000 E(NOE )=43.371 | | 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)=1180.269 E(kin)=410.485 temperature=22.959 | | Etotal =899.342 grad(E)=1.516 E(BOND)=198.474 E(ANGL)=137.098 | | E(DIHE)=7.875 E(IMPR)=6.400 E(VDW )=102.234 E(ELEC)=368.538 | | E(HARM)=398.821 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=3.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9645.525 E(kin)=7061.515 temperature=394.967 | | Etotal =-16707.039 grad(E)=31.556 E(BOND)=2812.085 E(ANGL)=1854.222 | | E(DIHE)=657.603 E(IMPR)=104.654 E(VDW )=2006.478 E(ELEC)=-25784.230 | | E(HARM)=1569.700 E(CDIH)=16.776 E(NCS )=0.000 E(NOE )=55.672 | | 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)=-9774.047 E(kin)=7130.362 temperature=398.818 | | Etotal =-16904.409 grad(E)=31.038 E(BOND)=2783.276 E(ANGL)=1790.288 | | E(DIHE)=656.284 E(IMPR)=102.954 E(VDW )=2008.935 E(ELEC)=-25851.329 | | E(HARM)=1545.935 E(CDIH)=13.958 E(NCS )=0.000 E(NOE )=45.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.284 E(kin)=89.516 temperature=5.007 | | Etotal =123.015 grad(E)=0.591 E(BOND)=112.322 E(ANGL)=53.720 | | E(DIHE)=3.398 E(IMPR)=3.752 E(VDW )=23.594 E(ELEC)=97.334 | | E(HARM)=35.838 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=6.391 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10092.746 E(kin)=6956.893 temperature=389.115 | | Etotal =-17049.640 grad(E)=30.677 E(BOND)=2730.852 E(ANGL)=1780.758 | | E(DIHE)=646.183 E(IMPR)=105.351 E(VDW )=1957.835 E(ELEC)=-25796.079 | | E(HARM)=1467.111 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=44.011 | | 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)=990.469 E(kin)=360.623 temperature=20.170 | | Etotal =744.849 grad(E)=1.309 E(BOND)=178.440 E(ANGL)=116.352 | | E(DIHE)=9.808 E(IMPR)=5.905 E(VDW )=91.973 E(ELEC)=308.595 | | E(HARM)=331.019 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=4.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9748.935 E(kin)=7422.598 temperature=415.163 | | Etotal =-17171.533 grad(E)=30.027 E(BOND)=2583.211 E(ANGL)=1743.011 | | E(DIHE)=652.936 E(IMPR)=113.815 E(VDW )=1974.840 E(ELEC)=-25776.344 | | E(HARM)=1476.370 E(CDIH)=23.538 E(NCS )=0.000 E(NOE )=37.091 | | 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)=-9643.771 E(kin)=7175.743 temperature=401.356 | | Etotal =-16819.514 grad(E)=31.164 E(BOND)=2787.201 E(ANGL)=1823.002 | | E(DIHE)=655.771 E(IMPR)=111.871 E(VDW )=1987.185 E(ELEC)=-25757.661 | | E(HARM)=1512.295 E(CDIH)=14.997 E(NCS )=0.000 E(NOE )=45.826 | | 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)=44.236 E(kin)=76.185 temperature=4.261 | | Etotal =100.658 grad(E)=0.469 E(BOND)=105.454 E(ANGL)=48.352 | | E(DIHE)=3.282 E(IMPR)=3.119 E(VDW )=30.735 E(ELEC)=87.904 | | E(HARM)=24.818 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=7.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9980.502 E(kin)=7011.606 temperature=392.175 | | Etotal =-16992.108 grad(E)=30.799 E(BOND)=2744.939 E(ANGL)=1791.319 | | E(DIHE)=648.580 E(IMPR)=106.981 E(VDW )=1965.173 E(ELEC)=-25786.474 | | E(HARM)=1478.407 E(CDIH)=14.504 E(NCS )=0.000 E(NOE )=44.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=879.805 E(kin)=328.585 temperature=18.378 | | Etotal =654.647 grad(E)=1.177 E(BOND)=165.094 E(ANGL)=105.226 | | E(DIHE)=9.596 E(IMPR)=6.046 E(VDW )=82.109 E(ELEC)=271.352 | | E(HARM)=287.606 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05974 -2.06072 40.18276 velocity [A/ps] : 0.02163 -0.04682 -0.03605 ang. mom. [amu A/ps] : 63454.83891 283242.18508 137682.18330 kin. ener. [Kcal/mol] : 1.41932 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05974 -2.06072 40.18276 velocity [A/ps] : -0.00559 0.00535 0.00108 ang. mom. [amu A/ps] : 166175.74534 46289.87596 75857.71334 kin. ener. [Kcal/mol] : 0.02189 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05974 -2.06072 40.18276 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9797.914 E(kin)=8849.989 temperature=495.000 | | Etotal =-18647.903 grad(E)=29.461 E(BOND)=2583.211 E(ANGL)=1743.011 | | E(DIHE)=652.936 E(IMPR)=113.815 E(VDW )=1974.840 E(ELEC)=-25776.344 | | E(HARM)=0.000 E(CDIH)=23.538 E(NCS )=0.000 E(NOE )=37.091 | | 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 798488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5402.055 E(kin)=8744.165 temperature=489.081 | | Etotal =-14146.221 grad(E)=36.251 E(BOND)=3453.405 E(ANGL)=2345.419 | | E(DIHE)=677.816 E(IMPR)=130.715 E(VDW )=1780.418 E(ELEC)=-24791.151 | | E(HARM)=2178.586 E(CDIH)=19.169 E(NCS )=0.000 E(NOE )=59.402 | | 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)=-7336.977 E(kin)=8217.762 temperature=459.638 | | Etotal =-15554.739 grad(E)=33.839 E(BOND)=3118.280 E(ANGL)=2116.416 | | E(DIHE)=662.766 E(IMPR)=116.506 E(VDW )=1937.196 E(ELEC)=-25277.539 | | E(HARM)=1705.070 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=51.041 | | 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 50 steps ----------------------- | E(kin)+E(total)=1470.512 E(kin)=321.287 temperature=17.970 | | Etotal =1328.997 grad(E)=1.659 E(BOND)=221.808 E(ANGL)=179.541 | | E(DIHE)=8.051 E(IMPR)=10.789 E(VDW )=126.853 E(ELEC)=388.784 | | E(HARM)=734.699 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=6.187 | | 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 797284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5805.966 E(kin)=8918.540 temperature=498.834 | | Etotal =-14724.505 grad(E)=35.789 E(BOND)=3505.202 E(ANGL)=2387.928 | | E(DIHE)=673.896 E(IMPR)=138.297 E(VDW )=1986.651 E(ELEC)=-25319.566 | | E(HARM)=1833.932 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=57.525 | | 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)=-5501.792 E(kin)=9011.446 temperature=504.031 | | Etotal =-14513.238 grad(E)=35.561 E(BOND)=3384.925 E(ANGL)=2332.461 | | E(DIHE)=670.908 E(IMPR)=136.113 E(VDW )=1877.562 E(ELEC)=-24888.146 | | E(HARM)=1902.135 E(CDIH)=16.775 E(NCS )=0.000 E(NOE )=54.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.715 E(kin)=124.534 temperature=6.965 | | Etotal =226.217 grad(E)=0.767 E(BOND)=141.333 E(ANGL)=88.818 | | E(DIHE)=2.174 E(IMPR)=6.924 E(VDW )=54.854 E(ELEC)=159.918 | | E(HARM)=107.078 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=11.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6419.384 E(kin)=8614.604 temperature=481.835 | | Etotal =-15033.988 grad(E)=34.700 E(BOND)=3251.602 E(ANGL)=2224.439 | | E(DIHE)=666.837 E(IMPR)=126.309 E(VDW )=1907.379 E(ELEC)=-25082.843 | | E(HARM)=1803.602 E(CDIH)=16.150 E(NCS )=0.000 E(NOE )=52.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1391.264 E(kin)=465.672 temperature=26.046 | | Etotal =1086.225 grad(E)=1.553 E(BOND)=228.827 E(ANGL)=178.131 | | E(DIHE)=7.166 E(IMPR)=13.352 E(VDW )=102.173 E(ELEC)=355.345 | | E(HARM)=534.165 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=9.217 | | 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 796731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5797.940 E(kin)=8822.665 temperature=493.472 | | Etotal =-14620.605 grad(E)=35.019 E(BOND)=3392.336 E(ANGL)=2324.522 | | E(DIHE)=680.700 E(IMPR)=135.798 E(VDW )=1967.298 E(ELEC)=-25088.531 | | E(HARM)=1905.857 E(CDIH)=12.066 E(NCS )=0.000 E(NOE )=49.350 | | 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)=-5894.528 E(kin)=8932.592 temperature=499.620 | | Etotal =-14827.120 grad(E)=35.094 E(BOND)=3324.201 E(ANGL)=2292.722 | | E(DIHE)=669.826 E(IMPR)=133.267 E(VDW )=1957.463 E(ELEC)=-25146.906 | | E(HARM)=1875.773 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=50.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.441 E(kin)=132.892 temperature=7.433 | | Etotal =140.961 grad(E)=0.828 E(BOND)=129.370 E(ANGL)=82.786 | | E(DIHE)=4.219 E(IMPR)=7.781 E(VDW )=40.058 E(ELEC)=87.453 | | E(HARM)=31.603 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6244.432 E(kin)=8720.600 temperature=487.763 | | Etotal =-14965.032 grad(E)=34.831 E(BOND)=3275.802 E(ANGL)=2247.200 | | E(DIHE)=667.833 E(IMPR)=128.629 E(VDW )=1924.074 E(ELEC)=-25104.197 | | E(HARM)=1827.659 E(CDIH)=16.234 E(NCS )=0.000 E(NOE )=51.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1162.841 E(kin)=415.841 temperature=23.259 | | Etotal =895.948 grad(E)=1.368 E(BOND)=204.103 E(ANGL)=156.443 | | E(DIHE)=6.492 E(IMPR)=12.239 E(VDW )=89.732 E(ELEC)=296.043 | | E(HARM)=437.850 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=7.970 | | 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 798192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5939.201 E(kin)=9369.496 temperature=524.057 | | Etotal =-15308.696 grad(E)=33.494 E(BOND)=3020.017 E(ANGL)=2201.049 | | E(DIHE)=673.754 E(IMPR)=128.847 E(VDW )=1926.637 E(ELEC)=-25101.300 | | E(HARM)=1781.838 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=44.909 | | 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)=-5788.890 E(kin)=8977.776 temperature=502.148 | | Etotal =-14766.666 grad(E)=35.130 E(BOND)=3314.547 E(ANGL)=2323.534 | | E(DIHE)=676.418 E(IMPR)=133.203 E(VDW )=1957.030 E(ELEC)=-25118.663 | | E(HARM)=1878.764 E(CDIH)=18.058 E(NCS )=0.000 E(NOE )=50.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.818 E(kin)=130.368 temperature=7.292 | | Etotal =158.102 grad(E)=0.768 E(BOND)=147.392 E(ANGL)=80.047 | | E(DIHE)=5.567 E(IMPR)=3.657 E(VDW )=31.830 E(ELEC)=123.111 | | E(HARM)=36.649 E(CDIH)=4.832 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 200 steps ----------------------------- | E(kin)+E(total)=-6130.547 E(kin)=8784.894 temperature=491.359 | | Etotal =-14915.441 grad(E)=34.906 E(BOND)=3285.488 E(ANGL)=2266.283 | | E(DIHE)=669.980 E(IMPR)=129.772 E(VDW )=1932.313 E(ELEC)=-25107.814 | | E(HARM)=1840.436 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=51.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1026.514 E(kin)=382.548 temperature=21.397 | | Etotal =784.646 grad(E)=1.252 E(BOND)=192.240 E(ANGL)=145.087 | | E(DIHE)=7.292 E(IMPR)=10.937 E(VDW )=80.597 E(ELEC)=263.741 | | E(HARM)=380.276 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=7.413 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.05057 0.00011 0.00629 ang. mom. [amu A/ps] : -83550.48186-302846.51339 -80660.16055 kin. ener. [Kcal/mol] : 0.93079 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5998 SELRPN: 0 atoms have been selected out of 5998 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00409 -0.00264 -0.02808 ang. mom. [amu A/ps] : 248884.87707-130217.00305 -35945.50097 kin. ener. [Kcal/mol] : 0.29103 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/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 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 797952 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)=-6627.727 E(kin)=9115.299 temperature=509.840 | | Etotal =-15743.026 grad(E)=33.033 E(BOND)=3020.017 E(ANGL)=2201.049 | | E(DIHE)=2021.263 E(IMPR)=128.847 E(VDW )=1926.637 E(ELEC)=-25101.300 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=44.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5298.812 E(kin)=8717.720 temperature=487.602 | | Etotal =-14016.532 grad(E)=34.801 E(BOND)=3205.509 E(ANGL)=2528.615 | | E(DIHE)=1833.915 E(IMPR)=136.445 E(VDW )=1538.059 E(ELEC)=-23343.388 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=67.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6056.109 E(kin)=8767.269 temperature=490.374 | | Etotal =-14823.378 grad(E)=33.877 E(BOND)=3205.377 E(ANGL)=2329.224 | | E(DIHE)=1893.378 E(IMPR)=137.733 E(VDW )=1892.817 E(ELEC)=-24361.552 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=57.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=466.843 E(kin)=127.655 temperature=7.140 | | Etotal =507.950 grad(E)=0.505 E(BOND)=125.072 E(ANGL)=97.665 | | E(DIHE)=47.802 E(IMPR)=6.510 E(VDW )=168.465 E(ELEC)=561.409 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=8.970 | | 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 792733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4589.326 E(kin)=8840.433 temperature=494.466 | | Etotal =-13429.758 grad(E)=35.687 E(BOND)=3173.373 E(ANGL)=2683.108 | | E(DIHE)=1879.059 E(IMPR)=177.468 E(VDW )=854.019 E(ELEC)=-22282.652 | | E(HARM)=0.000 E(CDIH)=21.944 E(NCS )=0.000 E(NOE )=63.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4908.371 E(kin)=8859.174 temperature=495.514 | | Etotal =-13767.545 grad(E)=34.823 E(BOND)=3278.412 E(ANGL)=2546.992 | | E(DIHE)=1845.207 E(IMPR)=166.517 E(VDW )=1101.571 E(ELEC)=-22789.075 | | E(HARM)=0.000 E(CDIH)=18.807 E(NCS )=0.000 E(NOE )=64.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=193.908 E(kin)=102.624 temperature=5.740 | | Etotal =209.273 grad(E)=0.495 E(BOND)=126.680 E(ANGL)=66.145 | | E(DIHE)=18.013 E(IMPR)=15.564 E(VDW )=185.541 E(ELEC)=313.024 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5482.240 E(kin)=8813.222 temperature=492.944 | | Etotal =-14295.461 grad(E)=34.350 E(BOND)=3241.894 E(ANGL)=2438.108 | | E(DIHE)=1869.293 E(IMPR)=152.125 E(VDW )=1497.194 E(ELEC)=-23575.314 | | E(HARM)=0.000 E(CDIH)=20.305 E(NCS )=0.000 E(NOE )=60.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=676.090 E(kin)=124.601 temperature=6.969 | | Etotal =655.439 grad(E)=0.688 E(BOND)=131.069 E(ANGL)=137.159 | | E(DIHE)=43.415 E(IMPR)=18.693 E(VDW )=433.498 E(ELEC)=908.159 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=8.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4210.569 E(kin)=8902.953 temperature=497.963 | | Etotal =-13113.522 grad(E)=35.796 E(BOND)=3184.484 E(ANGL)=2706.508 | | E(DIHE)=1875.629 E(IMPR)=189.527 E(VDW )=712.493 E(ELEC)=-21882.468 | | E(HARM)=0.000 E(CDIH)=27.181 E(NCS )=0.000 E(NOE )=73.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4346.716 E(kin)=8896.152 temperature=497.582 | | Etotal =-13242.868 grad(E)=35.244 E(BOND)=3339.862 E(ANGL)=2622.413 | | E(DIHE)=1877.247 E(IMPR)=185.618 E(VDW )=738.895 E(ELEC)=-22090.429 | | E(HARM)=0.000 E(CDIH)=21.012 E(NCS )=0.000 E(NOE )=62.514 | | 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)=110.271 E(kin)=109.449 temperature=6.122 | | Etotal =135.404 grad(E)=0.654 E(BOND)=114.970 E(ANGL)=74.877 | | E(DIHE)=12.519 E(IMPR)=9.029 E(VDW )=59.810 E(ELEC)=155.093 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=5.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5103.732 E(kin)=8840.865 temperature=494.490 | | Etotal =-13944.597 grad(E)=34.648 E(BOND)=3274.550 E(ANGL)=2499.543 | | E(DIHE)=1871.944 E(IMPR)=163.289 E(VDW )=1244.428 E(ELEC)=-23080.352 | | E(HARM)=0.000 E(CDIH)=20.541 E(NCS )=0.000 E(NOE )=61.460 | | 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 150 steps ----------------------- | E(kin)+E(total)=771.571 E(kin)=125.982 temperature=7.046 | | Etotal =733.978 grad(E)=0.798 E(BOND)=134.132 E(ANGL)=148.186 | | E(DIHE)=36.371 E(IMPR)=22.570 E(VDW )=504.237 E(ELEC)=1023.634 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=7.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4060.897 E(kin)=8936.866 temperature=499.859 | | Etotal =-12997.763 grad(E)=35.361 E(BOND)=3310.189 E(ANGL)=2582.750 | | E(DIHE)=1878.767 E(IMPR)=193.742 E(VDW )=602.444 E(ELEC)=-21659.941 | | E(HARM)=0.000 E(CDIH)=22.819 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4131.385 E(kin)=8921.744 temperature=499.014 | | Etotal =-13053.128 grad(E)=35.442 E(BOND)=3342.010 E(ANGL)=2667.468 | | E(DIHE)=1874.714 E(IMPR)=192.078 E(VDW )=603.272 E(ELEC)=-21822.186 | | E(HARM)=0.000 E(CDIH)=22.404 E(NCS )=0.000 E(NOE )=67.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.974 E(kin)=101.929 temperature=5.701 | | Etotal =116.139 grad(E)=0.655 E(BOND)=113.880 E(ANGL)=77.069 | | E(DIHE)=6.913 E(IMPR)=6.660 E(VDW )=50.829 E(ELEC)=140.030 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=8.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4860.645 E(kin)=8861.085 temperature=495.621 | | Etotal =-13721.730 grad(E)=34.846 E(BOND)=3291.415 E(ANGL)=2541.524 | | E(DIHE)=1872.637 E(IMPR)=170.486 E(VDW )=1084.139 E(ELEC)=-22765.811 | | E(HARM)=0.000 E(CDIH)=21.007 E(NCS )=0.000 E(NOE )=62.873 | | 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 200 steps ----------------------- | E(kin)+E(total)=790.357 E(kin)=125.410 temperature=7.014 | | Etotal =745.938 grad(E)=0.838 E(BOND)=132.624 E(ANGL)=152.452 | | E(DIHE)=31.710 E(IMPR)=23.421 E(VDW )=518.087 E(ELEC)=1042.872 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=8.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3780.323 E(kin)=9042.851 temperature=505.787 | | Etotal =-12823.174 grad(E)=34.858 E(BOND)=3390.720 E(ANGL)=2534.456 | | E(DIHE)=1876.298 E(IMPR)=179.825 E(VDW )=609.996 E(ELEC)=-21490.478 | | E(HARM)=0.000 E(CDIH)=11.093 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3909.175 E(kin)=8903.972 temperature=498.020 | | Etotal =-12813.148 grad(E)=35.638 E(BOND)=3373.569 E(ANGL)=2674.435 | | E(DIHE)=1885.896 E(IMPR)=195.774 E(VDW )=639.378 E(ELEC)=-21665.238 | | E(HARM)=0.000 E(CDIH)=18.284 E(NCS )=0.000 E(NOE )=64.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.623 E(kin)=93.655 temperature=5.238 | | Etotal =130.102 grad(E)=0.615 E(BOND)=113.864 E(ANGL)=72.212 | | E(DIHE)=13.504 E(IMPR)=7.333 E(VDW )=31.546 E(ELEC)=120.201 | | E(HARM)=0.000 E(CDIH)=4.527 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4670.351 E(kin)=8869.662 temperature=496.101 | | Etotal =-13540.013 grad(E)=35.005 E(BOND)=3307.846 E(ANGL)=2568.106 | | E(DIHE)=1875.288 E(IMPR)=175.544 E(VDW )=995.187 E(ELEC)=-22545.696 | | E(HARM)=0.000 E(CDIH)=20.462 E(NCS )=0.000 E(NOE )=63.249 | | 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 250 steps ----------------------- | E(kin)+E(total)=803.994 E(kin)=120.957 temperature=6.765 | | Etotal =761.976 grad(E)=0.859 E(BOND)=133.207 E(ANGL)=149.875 | | E(DIHE)=29.479 E(IMPR)=23.493 E(VDW )=496.569 E(ELEC)=1032.839 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=7.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3825.936 E(kin)=8929.602 temperature=499.453 | | Etotal =-12755.538 grad(E)=35.621 E(BOND)=3488.962 E(ANGL)=2610.272 | | E(DIHE)=1882.745 E(IMPR)=187.013 E(VDW )=703.945 E(ELEC)=-21712.742 | | E(HARM)=0.000 E(CDIH)=23.818 E(NCS )=0.000 E(NOE )=60.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3771.293 E(kin)=8945.889 temperature=500.364 | | Etotal =-12717.182 grad(E)=35.762 E(BOND)=3395.216 E(ANGL)=2681.463 | | E(DIHE)=1865.392 E(IMPR)=189.564 E(VDW )=634.534 E(ELEC)=-21570.171 | | E(HARM)=0.000 E(CDIH)=24.332 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 50 steps ----------------------- | E(kin)+E(total)=22.635 E(kin)=66.083 temperature=3.696 | | Etotal =72.804 grad(E)=0.447 E(BOND)=94.339 E(ANGL)=57.625 | | E(DIHE)=12.809 E(IMPR)=5.318 E(VDW )=31.839 E(ELEC)=83.230 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=6.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4520.508 E(kin)=8882.367 temperature=496.811 | | Etotal =-13402.875 grad(E)=35.131 E(BOND)=3322.408 E(ANGL)=2586.999 | | E(DIHE)=1873.639 E(IMPR)=177.880 E(VDW )=935.078 E(ELEC)=-22383.109 | | E(HARM)=0.000 E(CDIH)=21.107 E(NCS )=0.000 E(NOE )=63.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=806.860 E(kin)=117.162 temperature=6.553 | | Etotal =760.761 grad(E)=0.853 E(BOND)=131.645 E(ANGL)=145.110 | | E(DIHE)=27.661 E(IMPR)=22.180 E(VDW )=472.988 E(ELEC)=1011.084 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=7.625 | | 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 748151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3784.315 E(kin)=8941.208 temperature=500.102 | | Etotal =-12725.523 grad(E)=35.356 E(BOND)=3452.772 E(ANGL)=2590.095 | | E(DIHE)=1891.059 E(IMPR)=198.855 E(VDW )=664.189 E(ELEC)=-21607.370 | | E(HARM)=0.000 E(CDIH)=16.900 E(NCS )=0.000 E(NOE )=67.978 | | 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)=-3803.232 E(kin)=8932.534 temperature=499.617 | | Etotal =-12735.765 grad(E)=35.758 E(BOND)=3385.696 E(ANGL)=2657.020 | | E(DIHE)=1880.073 E(IMPR)=184.093 E(VDW )=690.962 E(ELEC)=-21614.204 | | E(HARM)=0.000 E(CDIH)=19.444 E(NCS )=0.000 E(NOE )=61.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.803 E(kin)=44.360 temperature=2.481 | | Etotal =44.681 grad(E)=0.218 E(BOND)=91.293 E(ANGL)=50.127 | | E(DIHE)=11.857 E(IMPR)=5.098 E(VDW )=35.464 E(ELEC)=92.386 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=4.292 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4418.040 E(kin)=8889.533 temperature=497.212 | | Etotal =-13307.573 grad(E)=35.220 E(BOND)=3331.449 E(ANGL)=2597.002 | | E(DIHE)=1874.558 E(IMPR)=178.768 E(VDW )=900.204 E(ELEC)=-22273.265 | | E(HARM)=0.000 E(CDIH)=20.870 E(NCS )=0.000 E(NOE )=62.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=788.055 E(kin)=111.154 temperature=6.217 | | Etotal =742.198 grad(E)=0.824 E(BOND)=128.591 E(ANGL)=137.870 | | E(DIHE)=26.096 E(IMPR)=20.739 E(VDW )=446.357 E(ELEC)=974.609 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=7.276 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3689.493 E(kin)=8949.208 temperature=500.550 | | Etotal =-12638.701 grad(E)=35.686 E(BOND)=3515.378 E(ANGL)=2610.354 | | E(DIHE)=1848.373 E(IMPR)=184.201 E(VDW )=619.826 E(ELEC)=-21483.453 | | E(HARM)=0.000 E(CDIH)=16.146 E(NCS )=0.000 E(NOE )=50.474 | | 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)=-3713.834 E(kin)=8930.119 temperature=499.482 | | Etotal =-12643.953 grad(E)=35.866 E(BOND)=3391.160 E(ANGL)=2655.525 | | E(DIHE)=1873.208 E(IMPR)=189.491 E(VDW )=615.838 E(ELEC)=-21452.689 | | E(HARM)=0.000 E(CDIH)=21.376 E(NCS )=0.000 E(NOE )=62.137 | | 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)=23.559 E(kin)=47.501 temperature=2.657 | | Etotal =46.668 grad(E)=0.183 E(BOND)=86.352 E(ANGL)=52.311 | | E(DIHE)=21.311 E(IMPR)=3.506 E(VDW )=24.902 E(ELEC)=84.730 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=6.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4330.014 E(kin)=8894.607 temperature=497.496 | | Etotal =-13224.621 grad(E)=35.301 E(BOND)=3338.913 E(ANGL)=2604.318 | | E(DIHE)=1874.389 E(IMPR)=180.108 E(VDW )=864.658 E(ELEC)=-22170.693 | | E(HARM)=0.000 E(CDIH)=20.933 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=773.118 E(kin)=106.175 temperature=5.939 | | Etotal =728.313 grad(E)=0.802 E(BOND)=125.661 E(ANGL)=131.715 | | E(DIHE)=25.551 E(IMPR)=19.760 E(VDW )=428.080 E(ELEC)=951.669 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=7.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3600.145 E(kin)=8884.062 temperature=496.906 | | Etotal =-12484.207 grad(E)=36.103 E(BOND)=3492.720 E(ANGL)=2687.294 | | E(DIHE)=1889.771 E(IMPR)=176.267 E(VDW )=719.029 E(ELEC)=-21539.743 | | E(HARM)=0.000 E(CDIH)=24.610 E(NCS )=0.000 E(NOE )=65.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3687.055 E(kin)=8926.486 temperature=499.279 | | Etotal =-12613.542 grad(E)=35.924 E(BOND)=3393.978 E(ANGL)=2670.609 | | E(DIHE)=1852.322 E(IMPR)=177.374 E(VDW )=644.957 E(ELEC)=-21449.062 | | E(HARM)=0.000 E(CDIH)=24.048 E(NCS )=0.000 E(NOE )=72.233 | | 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)=41.994 E(kin)=63.466 temperature=3.550 | | Etotal =82.853 grad(E)=0.332 E(BOND)=89.028 E(ANGL)=53.633 | | E(DIHE)=17.542 E(IMPR)=5.007 E(VDW )=28.590 E(ELEC)=75.048 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=12.391 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4258.574 E(kin)=8898.149 temperature=497.694 | | Etotal =-13156.723 grad(E)=35.370 E(BOND)=3345.031 E(ANGL)=2611.683 | | E(DIHE)=1871.937 E(IMPR)=179.804 E(VDW )=840.247 E(ELEC)=-22090.512 | | E(HARM)=0.000 E(CDIH)=21.279 E(NCS )=0.000 E(NOE )=63.806 | | 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 450 steps ----------------------- | E(kin)+E(total)=756.521 E(kin)=102.803 temperature=5.750 | | Etotal =713.545 grad(E)=0.789 E(BOND)=123.355 E(ANGL)=127.180 | | E(DIHE)=25.741 E(IMPR)=18.724 E(VDW )=409.572 E(ELEC)=925.798 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=8.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3560.180 E(kin)=8931.854 temperature=499.579 | | Etotal =-12492.034 grad(E)=36.204 E(BOND)=3476.789 E(ANGL)=2715.584 | | E(DIHE)=1867.552 E(IMPR)=179.957 E(VDW )=666.746 E(ELEC)=-21475.989 | | E(HARM)=0.000 E(CDIH)=13.104 E(NCS )=0.000 E(NOE )=64.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3575.744 E(kin)=8937.391 temperature=499.889 | | Etotal =-12513.135 grad(E)=36.040 E(BOND)=3413.308 E(ANGL)=2678.571 | | E(DIHE)=1869.370 E(IMPR)=179.420 E(VDW )=732.608 E(ELEC)=-21469.576 | | E(HARM)=0.000 E(CDIH)=19.979 E(NCS )=0.000 E(NOE )=63.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.073 E(kin)=56.371 temperature=3.153 | | Etotal =57.979 grad(E)=0.303 E(BOND)=97.727 E(ANGL)=49.196 | | E(DIHE)=8.279 E(IMPR)=7.006 E(VDW )=34.973 E(ELEC)=70.452 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=6.975 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4190.291 E(kin)=8902.073 temperature=497.913 | | Etotal =-13092.364 grad(E)=35.437 E(BOND)=3351.859 E(ANGL)=2618.372 | | E(DIHE)=1871.681 E(IMPR)=179.766 E(VDW )=829.483 E(ELEC)=-22028.418 | | E(HARM)=0.000 E(CDIH)=21.149 E(NCS )=0.000 E(NOE )=63.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=746.386 E(kin)=99.840 temperature=5.584 | | Etotal =704.163 grad(E)=0.781 E(BOND)=122.757 E(ANGL)=123.296 | | E(DIHE)=24.572 E(IMPR)=17.901 E(VDW )=390.051 E(ELEC)=898.103 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=8.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3676.592 E(kin)=8924.434 temperature=499.164 | | Etotal =-12601.025 grad(E)=35.885 E(BOND)=3444.560 E(ANGL)=2688.472 | | E(DIHE)=1835.274 E(IMPR)=189.136 E(VDW )=664.512 E(ELEC)=-21520.800 | | E(HARM)=0.000 E(CDIH)=21.887 E(NCS )=0.000 E(NOE )=75.933 | | 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)=-3598.165 E(kin)=8952.660 temperature=500.743 | | Etotal =-12550.826 grad(E)=35.944 E(BOND)=3391.875 E(ANGL)=2654.231 | | E(DIHE)=1851.862 E(IMPR)=181.009 E(VDW )=658.553 E(ELEC)=-21378.949 | | E(HARM)=0.000 E(CDIH)=22.706 E(NCS )=0.000 E(NOE )=67.886 | | 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)=37.609 E(kin)=57.021 temperature=3.189 | | Etotal =66.605 grad(E)=0.182 E(BOND)=84.983 E(ANGL)=41.929 | | E(DIHE)=12.616 E(IMPR)=11.351 E(VDW )=17.810 E(ELEC)=92.158 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4136.462 E(kin)=8906.672 temperature=498.171 | | Etotal =-13043.134 grad(E)=35.483 E(BOND)=3355.497 E(ANGL)=2621.632 | | E(DIHE)=1869.879 E(IMPR)=179.879 E(VDW )=813.944 E(ELEC)=-21969.376 | | E(HARM)=0.000 E(CDIH)=21.291 E(NCS )=0.000 E(NOE )=64.121 | | 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 550 steps ----------------------- | E(kin)+E(total)=731.814 E(kin)=97.821 temperature=5.471 | | Etotal =689.499 grad(E)=0.761 E(BOND)=120.367 E(ANGL)=118.685 | | E(DIHE)=24.409 E(IMPR)=17.412 E(VDW )=375.169 E(ELEC)=876.867 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=8.227 | | 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 733584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3649.102 E(kin)=8888.030 temperature=497.128 | | Etotal =-12537.132 grad(E)=36.102 E(BOND)=3548.769 E(ANGL)=2616.307 | | E(DIHE)=1859.519 E(IMPR)=175.554 E(VDW )=683.939 E(ELEC)=-21519.138 | | E(HARM)=0.000 E(CDIH)=31.509 E(NCS )=0.000 E(NOE )=66.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.947 E(kin)=8936.041 temperature=499.813 | | Etotal =-12574.987 grad(E)=35.879 E(BOND)=3385.618 E(ANGL)=2697.499 | | E(DIHE)=1853.181 E(IMPR)=184.438 E(VDW )=685.368 E(ELEC)=-21473.531 | | E(HARM)=0.000 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=69.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.883 E(kin)=39.576 temperature=2.214 | | Etotal =40.545 grad(E)=0.191 E(BOND)=76.452 E(ANGL)=45.449 | | E(DIHE)=18.511 E(IMPR)=9.130 E(VDW )=30.100 E(ELEC)=67.960 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=7.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4095.002 E(kin)=8909.119 temperature=498.308 | | Etotal =-13004.121 grad(E)=35.516 E(BOND)=3358.007 E(ANGL)=2627.954 | | E(DIHE)=1868.488 E(IMPR)=180.259 E(VDW )=803.230 E(ELEC)=-21928.055 | | E(HARM)=0.000 E(CDIH)=21.419 E(NCS )=0.000 E(NOE )=64.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=714.045 E(kin)=94.699 temperature=5.297 | | Etotal =672.808 grad(E)=0.738 E(BOND)=117.632 E(ANGL)=116.293 | | E(DIHE)=24.413 E(IMPR)=16.924 E(VDW )=361.055 E(ELEC)=850.874 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=8.304 | | 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 731523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3677.354 E(kin)=8800.274 temperature=492.220 | | Etotal =-12477.629 grad(E)=36.261 E(BOND)=3524.604 E(ANGL)=2700.690 | | E(DIHE)=1846.691 E(IMPR)=172.841 E(VDW )=675.833 E(ELEC)=-21487.933 | | E(HARM)=0.000 E(CDIH)=22.417 E(NCS )=0.000 E(NOE )=67.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3702.588 E(kin)=8941.291 temperature=500.107 | | Etotal =-12643.879 grad(E)=35.823 E(BOND)=3385.358 E(ANGL)=2683.386 | | E(DIHE)=1848.005 E(IMPR)=185.764 E(VDW )=651.441 E(ELEC)=-21480.596 | | E(HARM)=0.000 E(CDIH)=18.710 E(NCS )=0.000 E(NOE )=64.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.713 E(kin)=53.436 temperature=2.989 | | Etotal =62.639 grad(E)=0.249 E(BOND)=68.415 E(ANGL)=44.814 | | E(DIHE)=6.555 E(IMPR)=9.721 E(VDW )=23.020 E(ELEC)=58.879 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=7.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4064.816 E(kin)=8911.594 temperature=498.446 | | Etotal =-12976.410 grad(E)=35.540 E(BOND)=3360.111 E(ANGL)=2632.218 | | E(DIHE)=1866.912 E(IMPR)=180.682 E(VDW )=791.553 E(ELEC)=-21893.635 | | E(HARM)=0.000 E(CDIH)=21.211 E(NCS )=0.000 E(NOE )=64.537 | | 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 650 steps ----------------------- | E(kin)+E(total)=694.047 E(kin)=92.581 temperature=5.178 | | Etotal =653.732 grad(E)=0.718 E(BOND)=114.831 E(ANGL)=113.386 | | E(DIHE)=24.151 E(IMPR)=16.547 E(VDW )=349.299 E(ELEC)=826.304 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=8.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3662.710 E(kin)=8924.225 temperature=499.152 | | Etotal =-12586.935 grad(E)=36.124 E(BOND)=3355.301 E(ANGL)=2713.249 | | E(DIHE)=1834.523 E(IMPR)=179.648 E(VDW )=671.326 E(ELEC)=-21444.408 | | E(HARM)=0.000 E(CDIH)=39.065 E(NCS )=0.000 E(NOE )=64.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3629.939 E(kin)=8940.516 temperature=500.064 | | Etotal =-12570.454 grad(E)=35.861 E(BOND)=3396.000 E(ANGL)=2679.757 | | E(DIHE)=1836.118 E(IMPR)=185.149 E(VDW )=682.873 E(ELEC)=-21442.188 | | E(HARM)=0.000 E(CDIH)=25.697 E(NCS )=0.000 E(NOE )=66.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.454 E(kin)=44.944 temperature=2.514 | | Etotal =51.374 grad(E)=0.260 E(BOND)=74.266 E(ANGL)=47.586 | | E(DIHE)=12.244 E(IMPR)=8.732 E(VDW )=54.945 E(ELEC)=60.342 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4033.754 E(kin)=8913.660 temperature=498.561 | | Etotal =-12947.414 grad(E)=35.563 E(BOND)=3362.674 E(ANGL)=2635.614 | | E(DIHE)=1864.712 E(IMPR)=181.002 E(VDW )=783.791 E(ELEC)=-21861.389 | | E(HARM)=0.000 E(CDIH)=21.531 E(NCS )=0.000 E(NOE )=64.652 | | 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 700 steps ----------------------- | E(kin)+E(total)=678.153 E(kin)=90.326 temperature=5.052 | | Etotal =638.717 grad(E)=0.700 E(BOND)=112.799 E(ANGL)=110.679 | | E(DIHE)=24.803 E(IMPR)=16.156 E(VDW )=338.074 E(ELEC)=804.852 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3622.378 E(kin)=8912.961 temperature=498.522 | | Etotal =-12535.339 grad(E)=36.411 E(BOND)=3397.334 E(ANGL)=2728.585 | | E(DIHE)=1855.346 E(IMPR)=194.773 E(VDW )=748.197 E(ELEC)=-21548.281 | | E(HARM)=0.000 E(CDIH)=21.970 E(NCS )=0.000 E(NOE )=66.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3686.283 E(kin)=8936.240 temperature=499.824 | | Etotal =-12622.523 grad(E)=35.782 E(BOND)=3373.332 E(ANGL)=2682.437 | | E(DIHE)=1841.836 E(IMPR)=188.784 E(VDW )=701.663 E(ELEC)=-21496.156 | | E(HARM)=0.000 E(CDIH)=21.669 E(NCS )=0.000 E(NOE )=63.912 | | 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)=32.918 E(kin)=56.754 temperature=3.174 | | Etotal =65.889 grad(E)=0.325 E(BOND)=92.153 E(ANGL)=42.734 | | E(DIHE)=12.609 E(IMPR)=4.375 E(VDW )=35.121 E(ELEC)=63.303 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4010.589 E(kin)=8915.165 temperature=498.646 | | Etotal =-12925.754 grad(E)=35.577 E(BOND)=3363.385 E(ANGL)=2638.735 | | E(DIHE)=1863.187 E(IMPR)=181.520 E(VDW )=778.315 E(ELEC)=-21837.040 | | E(HARM)=0.000 E(CDIH)=21.541 E(NCS )=0.000 E(NOE )=64.602 | | 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 750 steps ----------------------- | E(kin)+E(total)=660.921 E(kin)=88.664 temperature=4.959 | | Etotal =622.591 grad(E)=0.683 E(BOND)=111.573 E(ANGL)=108.126 | | E(DIHE)=24.847 E(IMPR)=15.769 E(VDW )=327.378 E(ELEC)=783.050 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=7.998 | | 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 732599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3640.777 E(kin)=8951.206 temperature=500.662 | | Etotal =-12591.983 grad(E)=35.964 E(BOND)=3277.833 E(ANGL)=2738.816 | | E(DIHE)=1831.705 E(IMPR)=193.414 E(VDW )=791.526 E(ELEC)=-21533.923 | | E(HARM)=0.000 E(CDIH)=24.350 E(NCS )=0.000 E(NOE )=84.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3667.229 E(kin)=8941.602 temperature=500.124 | | Etotal =-12608.832 grad(E)=35.786 E(BOND)=3388.489 E(ANGL)=2652.172 | | E(DIHE)=1861.942 E(IMPR)=186.093 E(VDW )=726.828 E(ELEC)=-21512.835 | | E(HARM)=0.000 E(CDIH)=20.528 E(NCS )=0.000 E(NOE )=67.952 | | 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)=36.042 E(kin)=80.578 temperature=4.507 | | Etotal =86.077 grad(E)=0.484 E(BOND)=69.783 E(ANGL)=58.464 | | E(DIHE)=17.044 E(IMPR)=6.163 E(VDW )=48.627 E(ELEC)=80.773 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=7.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3989.129 E(kin)=8916.818 temperature=498.738 | | Etotal =-12905.947 grad(E)=35.590 E(BOND)=3364.954 E(ANGL)=2639.575 | | E(DIHE)=1863.109 E(IMPR)=181.806 E(VDW )=775.097 E(ELEC)=-21816.777 | | E(HARM)=0.000 E(CDIH)=21.477 E(NCS )=0.000 E(NOE )=64.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=645.372 E(kin)=88.412 temperature=4.945 | | Etotal =608.063 grad(E)=0.675 E(BOND)=109.598 E(ANGL)=105.758 | | E(DIHE)=24.434 E(IMPR)=15.386 E(VDW )=317.460 E(ELEC)=762.503 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=8.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3696.501 E(kin)=8937.650 temperature=499.903 | | Etotal =-12634.151 grad(E)=35.783 E(BOND)=3251.915 E(ANGL)=2702.470 | | E(DIHE)=1830.120 E(IMPR)=203.889 E(VDW )=692.552 E(ELEC)=-21407.015 | | E(HARM)=0.000 E(CDIH)=30.185 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3682.189 E(kin)=8945.469 temperature=500.341 | | Etotal =-12627.658 grad(E)=35.843 E(BOND)=3377.932 E(ANGL)=2661.742 | | E(DIHE)=1832.979 E(IMPR)=193.263 E(VDW )=703.826 E(ELEC)=-21483.100 | | E(HARM)=0.000 E(CDIH)=21.566 E(NCS )=0.000 E(NOE )=64.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.050 E(kin)=50.588 temperature=2.829 | | Etotal =57.582 grad(E)=0.308 E(BOND)=69.431 E(ANGL)=55.557 | | E(DIHE)=8.166 E(IMPR)=5.270 E(VDW )=33.331 E(ELEC)=55.221 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=7.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3971.074 E(kin)=8918.503 temperature=498.832 | | Etotal =-12889.577 grad(E)=35.605 E(BOND)=3365.717 E(ANGL)=2640.879 | | E(DIHE)=1861.337 E(IMPR)=182.480 E(VDW )=770.905 E(ELEC)=-21797.149 | | E(HARM)=0.000 E(CDIH)=21.483 E(NCS )=0.000 E(NOE )=64.772 | | 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 850 steps ----------------------- | E(kin)+E(total)=630.299 E(kin)=86.907 temperature=4.861 | | Etotal =593.695 grad(E)=0.661 E(BOND)=107.695 E(ANGL)=103.613 | | E(DIHE)=24.821 E(IMPR)=15.222 E(VDW )=308.544 E(ELEC)=744.012 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=7.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3618.211 E(kin)=8972.137 temperature=501.832 | | Etotal =-12590.348 grad(E)=35.629 E(BOND)=3321.520 E(ANGL)=2639.408 | | E(DIHE)=1871.718 E(IMPR)=193.608 E(VDW )=645.589 E(ELEC)=-21357.858 | | E(HARM)=0.000 E(CDIH)=24.279 E(NCS )=0.000 E(NOE )=71.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3615.815 E(kin)=8930.153 temperature=499.484 | | Etotal =-12545.968 grad(E)=35.886 E(BOND)=3378.763 E(ANGL)=2683.929 | | E(DIHE)=1849.388 E(IMPR)=192.814 E(VDW )=619.482 E(ELEC)=-21359.394 | | E(HARM)=0.000 E(CDIH)=23.432 E(NCS )=0.000 E(NOE )=65.618 | | 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)=44.181 E(kin)=54.801 temperature=3.065 | | Etotal =63.526 grad(E)=0.328 E(BOND)=77.692 E(ANGL)=48.836 | | E(DIHE)=10.576 E(IMPR)=9.083 E(VDW )=28.581 E(ELEC)=57.480 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=6.634 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3951.337 E(kin)=8919.150 temperature=498.869 | | Etotal =-12870.487 grad(E)=35.621 E(BOND)=3366.442 E(ANGL)=2643.271 | | E(DIHE)=1860.673 E(IMPR)=183.054 E(VDW )=762.493 E(ELEC)=-21772.830 | | E(HARM)=0.000 E(CDIH)=21.591 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=618.010 E(kin)=85.482 temperature=4.781 | | Etotal =582.504 grad(E)=0.651 E(BOND)=106.292 E(ANGL)=101.828 | | E(DIHE)=24.404 E(IMPR)=15.133 E(VDW )=301.925 E(ELEC)=730.096 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=7.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3654.920 E(kin)=9007.532 temperature=503.812 | | Etotal =-12662.452 grad(E)=35.390 E(BOND)=3298.681 E(ANGL)=2660.555 | | E(DIHE)=1822.968 E(IMPR)=199.409 E(VDW )=616.417 E(ELEC)=-21359.812 | | E(HARM)=0.000 E(CDIH)=35.971 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.781 E(kin)=8944.030 temperature=500.260 | | Etotal =-12614.811 grad(E)=35.803 E(BOND)=3384.144 E(ANGL)=2663.692 | | E(DIHE)=1839.025 E(IMPR)=189.652 E(VDW )=600.751 E(ELEC)=-21380.954 | | E(HARM)=0.000 E(CDIH)=27.254 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.274 E(kin)=58.877 temperature=3.293 | | Etotal =60.237 grad(E)=0.247 E(BOND)=49.391 E(ANGL)=49.223 | | E(DIHE)=10.618 E(IMPR)=4.612 E(VDW )=28.708 E(ELEC)=33.979 | | E(HARM)=0.000 E(CDIH)=5.347 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 950 steps ----------------------------- | E(kin)+E(total)=-3936.571 E(kin)=8920.460 temperature=498.942 | | Etotal =-12857.031 grad(E)=35.630 E(BOND)=3367.374 E(ANGL)=2644.346 | | E(DIHE)=1859.534 E(IMPR)=183.401 E(VDW )=753.980 E(ELEC)=-21752.205 | | E(HARM)=0.000 E(CDIH)=21.889 E(NCS )=0.000 E(NOE )=64.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=604.823 E(kin)=84.474 temperature=4.725 | | Etotal =570.003 grad(E)=0.637 E(BOND)=104.151 E(ANGL)=99.857 | | E(DIHE)=24.362 E(IMPR)=14.841 E(VDW )=296.157 E(ELEC)=716.033 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=7.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3630.859 E(kin)=8952.208 temperature=500.718 | | Etotal =-12583.068 grad(E)=35.782 E(BOND)=3374.539 E(ANGL)=2605.454 | | E(DIHE)=1821.114 E(IMPR)=186.071 E(VDW )=654.610 E(ELEC)=-21309.802 | | E(HARM)=0.000 E(CDIH)=15.261 E(NCS )=0.000 E(NOE )=69.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3664.175 E(kin)=8937.044 temperature=499.869 | | Etotal =-12601.218 grad(E)=35.802 E(BOND)=3387.707 E(ANGL)=2617.294 | | E(DIHE)=1820.823 E(IMPR)=186.401 E(VDW )=674.117 E(ELEC)=-21377.661 | | E(HARM)=0.000 E(CDIH)=23.785 E(NCS )=0.000 E(NOE )=66.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.819 E(kin)=46.287 temperature=2.589 | | Etotal =53.557 grad(E)=0.183 E(BOND)=62.199 E(ANGL)=43.692 | | E(DIHE)=8.651 E(IMPR)=8.468 E(VDW )=22.360 E(ELEC)=51.027 | | E(HARM)=0.000 E(CDIH)=7.808 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3922.951 E(kin)=8921.289 temperature=498.988 | | Etotal =-12844.240 grad(E)=35.639 E(BOND)=3368.390 E(ANGL)=2642.993 | | E(DIHE)=1857.598 E(IMPR)=183.551 E(VDW )=749.987 E(ELEC)=-21733.477 | | E(HARM)=0.000 E(CDIH)=21.984 E(NCS )=0.000 E(NOE )=64.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=592.533 E(kin)=83.062 temperature=4.646 | | Etotal =558.489 grad(E)=0.623 E(BOND)=102.558 E(ANGL)=97.996 | | E(DIHE)=25.274 E(IMPR)=14.603 E(VDW )=289.225 E(ELEC)=702.753 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=7.849 | | 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 737134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3617.821 E(kin)=9074.301 temperature=507.547 | | Etotal =-12692.122 grad(E)=35.244 E(BOND)=3286.175 E(ANGL)=2563.513 | | E(DIHE)=1831.755 E(IMPR)=171.152 E(VDW )=676.555 E(ELEC)=-21312.404 | | E(HARM)=0.000 E(CDIH)=24.323 E(NCS )=0.000 E(NOE )=66.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3652.653 E(kin)=8938.929 temperature=499.975 | | Etotal =-12591.583 grad(E)=35.775 E(BOND)=3376.697 E(ANGL)=2617.143 | | E(DIHE)=1829.221 E(IMPR)=181.992 E(VDW )=630.980 E(ELEC)=-21318.661 | | E(HARM)=0.000 E(CDIH)=22.511 E(NCS )=0.000 E(NOE )=68.534 | | 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)=22.938 E(kin)=61.057 temperature=3.415 | | Etotal =64.206 grad(E)=0.339 E(BOND)=68.468 E(ANGL)=49.785 | | E(DIHE)=6.413 E(IMPR)=5.761 E(VDW )=30.004 E(ELEC)=50.005 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3910.080 E(kin)=8922.129 temperature=499.035 | | Etotal =-12832.209 grad(E)=35.646 E(BOND)=3368.786 E(ANGL)=2641.762 | | E(DIHE)=1856.247 E(IMPR)=183.477 E(VDW )=744.320 E(ELEC)=-21713.724 | | E(HARM)=0.000 E(CDIH)=22.009 E(NCS )=0.000 E(NOE )=64.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=581.133 E(kin)=82.234 temperature=4.600 | | Etotal =547.858 grad(E)=0.614 E(BOND)=101.211 E(ANGL)=96.406 | | E(DIHE)=25.433 E(IMPR)=14.310 E(VDW )=283.466 E(ELEC)=691.568 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=7.842 | | 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 738127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3614.831 E(kin)=8911.461 temperature=498.438 | | Etotal =-12526.291 grad(E)=35.462 E(BOND)=3311.468 E(ANGL)=2645.451 | | E(DIHE)=1797.348 E(IMPR)=185.051 E(VDW )=640.995 E(ELEC)=-21194.235 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=73.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.368 E(kin)=8934.739 temperature=499.740 | | Etotal =-12605.107 grad(E)=35.775 E(BOND)=3373.386 E(ANGL)=2643.379 | | E(DIHE)=1820.772 E(IMPR)=173.914 E(VDW )=723.811 E(ELEC)=-21427.384 | | E(HARM)=0.000 E(CDIH)=19.304 E(NCS )=0.000 E(NOE )=67.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.669 E(kin)=62.034 temperature=3.470 | | Etotal =75.358 grad(E)=0.401 E(BOND)=63.184 E(ANGL)=54.812 | | E(DIHE)=12.490 E(IMPR)=10.156 E(VDW )=39.742 E(ELEC)=96.564 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=8.033 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3899.184 E(kin)=8922.702 temperature=499.067 | | Etotal =-12821.886 grad(E)=35.651 E(BOND)=3368.995 E(ANGL)=2641.836 | | E(DIHE)=1854.634 E(IMPR)=183.042 E(VDW )=743.388 E(ELEC)=-21700.709 | | E(HARM)=0.000 E(CDIH)=21.886 E(NCS )=0.000 E(NOE )=65.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=570.014 E(kin)=81.467 temperature=4.557 | | Etotal =537.588 grad(E)=0.606 E(BOND)=99.802 E(ANGL)=94.912 | | E(DIHE)=26.060 E(IMPR)=14.288 E(VDW )=277.111 E(ELEC)=678.608 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=7.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3544.189 E(kin)=8939.399 temperature=500.001 | | Etotal =-12483.588 grad(E)=35.959 E(BOND)=3337.552 E(ANGL)=2651.191 | | E(DIHE)=1853.793 E(IMPR)=185.881 E(VDW )=528.564 E(ELEC)=-21129.727 | | E(HARM)=0.000 E(CDIH)=14.614 E(NCS )=0.000 E(NOE )=74.543 | | 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)=-3573.266 E(kin)=8935.023 temperature=499.756 | | Etotal =-12508.289 grad(E)=35.857 E(BOND)=3382.739 E(ANGL)=2649.738 | | E(DIHE)=1842.030 E(IMPR)=180.602 E(VDW )=616.850 E(ELEC)=-21263.970 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=68.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.338 E(kin)=59.957 temperature=3.354 | | Etotal =64.715 grad(E)=0.433 E(BOND)=63.219 E(ANGL)=53.567 | | E(DIHE)=12.624 E(IMPR)=11.655 E(VDW )=31.266 E(ELEC)=76.494 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=4.400 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3885.014 E(kin)=8923.238 temperature=499.097 | | Etotal =-12808.251 grad(E)=35.660 E(BOND)=3369.592 E(ANGL)=2642.179 | | E(DIHE)=1854.086 E(IMPR)=182.936 E(VDW )=737.886 E(ELEC)=-21681.720 | | E(HARM)=0.000 E(CDIH)=21.608 E(NCS )=0.000 E(NOE )=65.181 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=561.442 E(kin)=80.690 temperature=4.513 | | Etotal =529.819 grad(E)=0.601 E(BOND)=98.534 E(ANGL)=93.510 | | E(DIHE)=25.751 E(IMPR)=14.192 E(VDW )=272.324 E(ELEC)=669.831 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=7.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3603.341 E(kin)=8883.494 temperature=496.874 | | Etotal =-12486.834 grad(E)=36.324 E(BOND)=3380.307 E(ANGL)=2657.529 | | E(DIHE)=1815.681 E(IMPR)=173.790 E(VDW )=617.513 E(ELEC)=-21236.906 | | E(HARM)=0.000 E(CDIH)=28.618 E(NCS )=0.000 E(NOE )=76.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3530.175 E(kin)=8946.885 temperature=500.420 | | Etotal =-12477.060 grad(E)=35.861 E(BOND)=3386.656 E(ANGL)=2596.091 | | E(DIHE)=1847.388 E(IMPR)=168.588 E(VDW )=548.940 E(ELEC)=-21111.815 | | E(HARM)=0.000 E(CDIH)=19.915 E(NCS )=0.000 E(NOE )=67.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.271 E(kin)=62.370 temperature=3.488 | | Etotal =72.862 grad(E)=0.362 E(BOND)=70.340 E(ANGL)=39.855 | | E(DIHE)=12.276 E(IMPR)=7.765 E(VDW )=43.167 E(ELEC)=65.347 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=8.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3870.229 E(kin)=8924.223 temperature=499.152 | | Etotal =-12794.452 grad(E)=35.669 E(BOND)=3370.303 E(ANGL)=2640.259 | | E(DIHE)=1853.807 E(IMPR)=182.338 E(VDW )=730.013 E(ELEC)=-21657.974 | | E(HARM)=0.000 E(CDIH)=21.537 E(NCS )=0.000 E(NOE )=65.264 | | 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 1200 steps ----------------------- | E(kin)+E(total)=554.214 E(kin)=80.150 temperature=4.483 | | Etotal =523.080 grad(E)=0.594 E(BOND)=97.582 E(ANGL)=92.362 | | E(DIHE)=25.369 E(IMPR)=14.274 E(VDW )=269.395 E(ELEC)=665.677 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=7.816 | | 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 739845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3635.719 E(kin)=8908.381 temperature=498.266 | | Etotal =-12544.100 grad(E)=35.902 E(BOND)=3315.011 E(ANGL)=2664.438 | | E(DIHE)=1822.577 E(IMPR)=176.744 E(VDW )=786.884 E(ELEC)=-21395.610 | | E(HARM)=0.000 E(CDIH)=30.397 E(NCS )=0.000 E(NOE )=55.457 | | 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)=-3586.415 E(kin)=8943.472 temperature=500.229 | | Etotal =-12529.887 grad(E)=35.793 E(BOND)=3372.707 E(ANGL)=2632.121 | | E(DIHE)=1817.709 E(IMPR)=184.145 E(VDW )=725.520 E(ELEC)=-21352.332 | | E(HARM)=0.000 E(CDIH)=21.835 E(NCS )=0.000 E(NOE )=68.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.668 E(kin)=52.780 temperature=2.952 | | Etotal =63.825 grad(E)=0.311 E(BOND)=63.800 E(ANGL)=46.812 | | E(DIHE)=6.053 E(IMPR)=6.368 E(VDW )=47.724 E(ELEC)=75.589 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=12.280 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3858.876 E(kin)=8924.993 temperature=499.195 | | Etotal =-12783.869 grad(E)=35.674 E(BOND)=3370.400 E(ANGL)=2639.933 | | E(DIHE)=1852.363 E(IMPR)=182.411 E(VDW )=729.833 E(ELEC)=-21645.748 | | E(HARM)=0.000 E(CDIH)=21.549 E(NCS )=0.000 E(NOE )=65.390 | | 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 1250 steps ----------------------- | E(kin)+E(total)=545.899 E(kin)=79.327 temperature=4.437 | | Etotal =515.285 grad(E)=0.586 E(BOND)=96.459 E(ANGL)=90.993 | | E(DIHE)=25.871 E(IMPR)=14.048 E(VDW )=264.126 E(ELEC)=655.146 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=8.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3559.868 E(kin)=8949.358 temperature=500.558 | | Etotal =-12509.227 grad(E)=35.728 E(BOND)=3395.322 E(ANGL)=2625.363 | | E(DIHE)=1825.291 E(IMPR)=179.570 E(VDW )=652.757 E(ELEC)=-21284.793 | | E(HARM)=0.000 E(CDIH)=18.882 E(NCS )=0.000 E(NOE )=78.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3578.883 E(kin)=8930.647 temperature=499.512 | | Etotal =-12509.530 grad(E)=35.829 E(BOND)=3378.757 E(ANGL)=2614.578 | | E(DIHE)=1825.693 E(IMPR)=178.439 E(VDW )=720.487 E(ELEC)=-21319.934 | | E(HARM)=0.000 E(CDIH)=24.508 E(NCS )=0.000 E(NOE )=67.941 | | 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)=24.922 E(kin)=51.438 temperature=2.877 | | Etotal =51.355 grad(E)=0.254 E(BOND)=61.481 E(ANGL)=42.245 | | E(DIHE)=9.282 E(IMPR)=6.431 E(VDW )=43.522 E(ELEC)=70.035 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=7.606 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3848.107 E(kin)=8925.211 temperature=499.208 | | Etotal =-12773.318 grad(E)=35.680 E(BOND)=3370.721 E(ANGL)=2638.958 | | E(DIHE)=1851.338 E(IMPR)=182.258 E(VDW )=729.474 E(ELEC)=-21633.217 | | E(HARM)=0.000 E(CDIH)=21.663 E(NCS )=0.000 E(NOE )=65.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=538.022 E(kin)=78.445 temperature=4.388 | | Etotal =508.126 grad(E)=0.578 E(BOND)=95.365 E(ANGL)=89.742 | | E(DIHE)=25.946 E(IMPR)=13.854 E(VDW )=259.144 E(ELEC)=645.618 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=8.064 | | 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 742446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3575.831 E(kin)=8880.006 temperature=496.679 | | Etotal =-12455.837 grad(E)=35.819 E(BOND)=3424.126 E(ANGL)=2542.267 | | E(DIHE)=1827.258 E(IMPR)=170.157 E(VDW )=580.577 E(ELEC)=-21104.177 | | E(HARM)=0.000 E(CDIH)=30.444 E(NCS )=0.000 E(NOE )=73.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3543.669 E(kin)=8939.482 temperature=500.006 | | Etotal =-12483.151 grad(E)=35.862 E(BOND)=3369.177 E(ANGL)=2592.213 | | E(DIHE)=1818.738 E(IMPR)=178.236 E(VDW )=588.334 E(ELEC)=-21117.796 | | E(HARM)=0.000 E(CDIH)=20.202 E(NCS )=0.000 E(NOE )=67.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.736 E(kin)=46.348 temperature=2.592 | | Etotal =48.675 grad(E)=0.231 E(BOND)=49.896 E(ANGL)=42.874 | | E(DIHE)=8.702 E(IMPR)=5.678 E(VDW )=28.429 E(ELEC)=55.997 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=9.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3836.832 E(kin)=8925.739 temperature=499.237 | | Etotal =-12762.571 grad(E)=35.686 E(BOND)=3370.664 E(ANGL)=2637.227 | | E(DIHE)=1850.130 E(IMPR)=182.109 E(VDW )=724.247 E(ELEC)=-21614.127 | | E(HARM)=0.000 E(CDIH)=21.609 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=531.102 E(kin)=77.541 temperature=4.337 | | Etotal =501.717 grad(E)=0.570 E(BOND)=94.074 E(ANGL)=88.890 | | E(DIHE)=26.248 E(IMPR)=13.660 E(VDW )=255.751 E(ELEC)=641.074 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=8.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3529.913 E(kin)=8949.356 temperature=500.558 | | Etotal =-12479.269 grad(E)=35.573 E(BOND)=3395.067 E(ANGL)=2564.377 | | E(DIHE)=1810.857 E(IMPR)=165.907 E(VDW )=641.776 E(ELEC)=-21158.181 | | E(HARM)=0.000 E(CDIH)=21.107 E(NCS )=0.000 E(NOE )=79.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3521.921 E(kin)=8934.797 temperature=499.744 | | Etotal =-12456.717 grad(E)=35.803 E(BOND)=3359.051 E(ANGL)=2598.924 | | E(DIHE)=1817.349 E(IMPR)=174.972 E(VDW )=603.796 E(ELEC)=-21101.182 | | E(HARM)=0.000 E(CDIH)=20.061 E(NCS )=0.000 E(NOE )=70.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.361 E(kin)=37.489 temperature=2.097 | | Etotal =35.429 grad(E)=0.185 E(BOND)=55.189 E(ANGL)=27.400 | | E(DIHE)=7.186 E(IMPR)=9.545 E(VDW )=21.710 E(ELEC)=50.948 | | E(HARM)=0.000 E(CDIH)=3.592 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3825.585 E(kin)=8926.063 temperature=499.255 | | Etotal =-12751.647 grad(E)=35.691 E(BOND)=3370.249 E(ANGL)=2635.859 | | E(DIHE)=1848.959 E(IMPR)=181.854 E(VDW )=719.945 E(ELEC)=-21595.808 | | E(HARM)=0.000 E(CDIH)=21.553 E(NCS )=0.000 E(NOE )=65.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=524.802 E(kin)=76.491 temperature=4.278 | | Etotal =495.980 grad(E)=0.561 E(BOND)=92.991 E(ANGL)=87.730 | | E(DIHE)=26.518 E(IMPR)=13.599 E(VDW )=252.169 E(ELEC)=636.751 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=8.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3567.902 E(kin)=8898.995 temperature=497.741 | | Etotal =-12466.896 grad(E)=35.767 E(BOND)=3447.842 E(ANGL)=2589.496 | | E(DIHE)=1825.055 E(IMPR)=179.245 E(VDW )=596.822 E(ELEC)=-21185.052 | | E(HARM)=0.000 E(CDIH)=17.132 E(NCS )=0.000 E(NOE )=62.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3552.649 E(kin)=8943.660 temperature=500.239 | | Etotal =-12496.308 grad(E)=35.722 E(BOND)=3369.779 E(ANGL)=2617.468 | | E(DIHE)=1815.122 E(IMPR)=179.736 E(VDW )=604.903 E(ELEC)=-21163.264 | | E(HARM)=0.000 E(CDIH)=18.870 E(NCS )=0.000 E(NOE )=61.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.339 E(kin)=45.894 temperature=2.567 | | Etotal =63.711 grad(E)=0.195 E(BOND)=58.086 E(ANGL)=40.294 | | E(DIHE)=9.552 E(IMPR)=5.873 E(VDW )=38.387 E(ELEC)=33.596 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=8.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3816.173 E(kin)=8926.669 temperature=499.289 | | Etotal =-12742.843 grad(E)=35.692 E(BOND)=3370.233 E(ANGL)=2635.225 | | E(DIHE)=1847.793 E(IMPR)=181.781 E(VDW )=715.978 E(ELEC)=-21580.893 | | E(HARM)=0.000 E(CDIH)=21.461 E(NCS )=0.000 E(NOE )=65.580 | | 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 1450 steps ----------------------- | E(kin)+E(total)=518.155 E(kin)=75.710 temperature=4.235 | | Etotal =489.718 grad(E)=0.552 E(BOND)=92.008 E(ANGL)=86.593 | | E(DIHE)=26.837 E(IMPR)=13.413 E(VDW )=248.772 E(ELEC)=630.665 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=8.378 | | 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 742017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3497.859 E(kin)=8997.869 temperature=503.271 | | Etotal =-12495.728 grad(E)=35.464 E(BOND)=3383.438 E(ANGL)=2624.632 | | E(DIHE)=1826.707 E(IMPR)=200.539 E(VDW )=562.825 E(ELEC)=-21160.492 | | E(HARM)=0.000 E(CDIH)=19.661 E(NCS )=0.000 E(NOE )=46.962 | | 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)=-3516.011 E(kin)=8932.713 temperature=499.627 | | Etotal =-12448.724 grad(E)=35.740 E(BOND)=3348.933 E(ANGL)=2605.617 | | E(DIHE)=1818.785 E(IMPR)=185.179 E(VDW )=555.117 E(ELEC)=-21042.690 | | E(HARM)=0.000 E(CDIH)=20.923 E(NCS )=0.000 E(NOE )=59.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.541 E(kin)=34.307 temperature=1.919 | | Etotal =35.731 grad(E)=0.159 E(BOND)=43.389 E(ANGL)=40.008 | | E(DIHE)=5.341 E(IMPR)=6.516 E(VDW )=18.279 E(ELEC)=48.382 | | E(HARM)=0.000 E(CDIH)=6.147 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 1500 steps ----------------------------- | E(kin)+E(total)=-3806.168 E(kin)=8926.871 temperature=499.300 | | Etotal =-12733.039 grad(E)=35.693 E(BOND)=3369.523 E(ANGL)=2634.238 | | E(DIHE)=1846.826 E(IMPR)=181.894 E(VDW )=710.616 E(ELEC)=-21562.952 | | E(HARM)=0.000 E(CDIH)=21.443 E(NCS )=0.000 E(NOE )=65.374 | | 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 1500 steps ----------------------- | E(kin)+E(total)=512.302 E(kin)=74.709 temperature=4.179 | | Etotal =484.417 grad(E)=0.544 E(BOND)=90.888 E(ANGL)=85.616 | | E(DIHE)=26.913 E(IMPR)=13.255 E(VDW )=246.312 E(ELEC)=627.609 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=8.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3553.134 E(kin)=8850.269 temperature=495.016 | | Etotal =-12403.402 grad(E)=35.906 E(BOND)=3429.643 E(ANGL)=2596.496 | | E(DIHE)=1840.189 E(IMPR)=189.474 E(VDW )=702.621 E(ELEC)=-21245.113 | | E(HARM)=0.000 E(CDIH)=26.639 E(NCS )=0.000 E(NOE )=56.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3545.453 E(kin)=8943.022 temperature=500.204 | | Etotal =-12488.476 grad(E)=35.696 E(BOND)=3357.139 E(ANGL)=2585.656 | | E(DIHE)=1817.641 E(IMPR)=189.532 E(VDW )=659.229 E(ELEC)=-21176.335 | | E(HARM)=0.000 E(CDIH)=18.801 E(NCS )=0.000 E(NOE )=59.861 | | 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)=30.266 E(kin)=45.556 temperature=2.548 | | Etotal =50.396 grad(E)=0.208 E(BOND)=58.192 E(ANGL)=43.614 | | E(DIHE)=12.914 E(IMPR)=6.258 E(VDW )=26.293 E(ELEC)=52.523 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=7.433 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3797.758 E(kin)=8927.392 temperature=499.330 | | Etotal =-12725.149 grad(E)=35.693 E(BOND)=3369.123 E(ANGL)=2632.671 | | E(DIHE)=1845.884 E(IMPR)=182.141 E(VDW )=708.958 E(ELEC)=-21550.481 | | E(HARM)=0.000 E(CDIH)=21.358 E(NCS )=0.000 E(NOE )=65.197 | | 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 1550 steps ----------------------- | E(kin)+E(total)=506.101 E(kin)=74.003 temperature=4.139 | | Etotal =478.581 grad(E)=0.537 E(BOND)=90.046 E(ANGL)=85.021 | | E(DIHE)=27.072 E(IMPR)=13.157 E(VDW )=242.523 E(ELEC)=621.242 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3564.376 E(kin)=8929.871 temperature=499.468 | | Etotal =-12494.247 grad(E)=35.546 E(BOND)=3352.068 E(ANGL)=2544.810 | | E(DIHE)=1803.127 E(IMPR)=206.998 E(VDW )=625.881 E(ELEC)=-21121.545 | | E(HARM)=0.000 E(CDIH)=19.753 E(NCS )=0.000 E(NOE )=74.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3558.244 E(kin)=8942.529 temperature=500.176 | | Etotal =-12500.773 grad(E)=35.666 E(BOND)=3349.977 E(ANGL)=2574.976 | | E(DIHE)=1811.252 E(IMPR)=191.075 E(VDW )=671.055 E(ELEC)=-21184.341 | | E(HARM)=0.000 E(CDIH)=19.542 E(NCS )=0.000 E(NOE )=65.690 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.310 E(kin)=38.815 temperature=2.171 | | Etotal =49.038 grad(E)=0.130 E(BOND)=46.145 E(ANGL)=45.486 | | E(DIHE)=11.554 E(IMPR)=8.644 E(VDW )=46.043 E(ELEC)=57.954 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=6.861 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3790.273 E(kin)=8927.865 temperature=499.356 | | Etotal =-12718.138 grad(E)=35.693 E(BOND)=3368.525 E(ANGL)=2630.868 | | E(DIHE)=1844.802 E(IMPR)=182.420 E(VDW )=707.774 E(ELEC)=-21539.039 | | E(HARM)=0.000 E(CDIH)=21.301 E(NCS )=0.000 E(NOE )=65.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=499.912 E(kin)=73.207 temperature=4.095 | | Etotal =472.738 grad(E)=0.529 E(BOND)=89.064 E(ANGL)=84.665 | | E(DIHE)=27.395 E(IMPR)=13.132 E(VDW )=238.933 E(ELEC)=614.853 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=8.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3491.046 E(kin)=8924.875 temperature=499.189 | | Etotal =-12415.921 grad(E)=35.794 E(BOND)=3369.070 E(ANGL)=2646.702 | | E(DIHE)=1807.874 E(IMPR)=187.621 E(VDW )=636.048 E(ELEC)=-21150.275 | | E(HARM)=0.000 E(CDIH)=22.957 E(NCS )=0.000 E(NOE )=64.082 | | 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)=-3552.045 E(kin)=8931.481 temperature=499.558 | | Etotal =-12483.526 grad(E)=35.600 E(BOND)=3340.572 E(ANGL)=2576.894 | | E(DIHE)=1813.877 E(IMPR)=202.089 E(VDW )=584.501 E(ELEC)=-21086.841 | | E(HARM)=0.000 E(CDIH)=20.440 E(NCS )=0.000 E(NOE )=64.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.259 E(kin)=42.039 temperature=2.351 | | Etotal =57.850 grad(E)=0.220 E(BOND)=34.948 E(ANGL)=36.773 | | E(DIHE)=9.103 E(IMPR)=9.531 E(VDW )=42.739 E(ELEC)=58.595 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=5.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3783.054 E(kin)=8927.974 temperature=499.362 | | Etotal =-12711.028 grad(E)=35.690 E(BOND)=3367.678 E(ANGL)=2629.232 | | E(DIHE)=1843.865 E(IMPR)=183.016 E(VDW )=704.038 E(ELEC)=-21525.336 | | E(HARM)=0.000 E(CDIH)=21.275 E(NCS )=0.000 E(NOE )=65.204 | | 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 1650 steps ----------------------- | E(kin)+E(total)=494.011 E(kin)=72.463 temperature=4.053 | | Etotal =467.363 grad(E)=0.522 E(BOND)=88.046 E(ANGL)=84.128 | | E(DIHE)=27.538 E(IMPR)=13.467 E(VDW )=236.349 E(ELEC)=610.492 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=8.454 | | 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 740753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3563.789 E(kin)=8895.598 temperature=497.551 | | Etotal =-12459.387 grad(E)=35.514 E(BOND)=3328.593 E(ANGL)=2666.944 | | E(DIHE)=1799.198 E(IMPR)=194.632 E(VDW )=637.335 E(ELEC)=-21177.002 | | E(HARM)=0.000 E(CDIH)=23.194 E(NCS )=0.000 E(NOE )=67.720 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3567.464 E(kin)=8946.415 temperature=500.394 | | Etotal =-12513.879 grad(E)=35.538 E(BOND)=3346.228 E(ANGL)=2590.620 | | E(DIHE)=1816.562 E(IMPR)=181.088 E(VDW )=642.517 E(ELEC)=-21172.085 | | E(HARM)=0.000 E(CDIH)=22.717 E(NCS )=0.000 E(NOE )=58.474 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.575 E(kin)=55.993 temperature=3.132 | | Etotal =56.036 grad(E)=0.204 E(BOND)=47.279 E(ANGL)=43.449 | | E(DIHE)=7.854 E(IMPR)=5.230 E(VDW )=24.991 E(ELEC)=47.919 | | E(HARM)=0.000 E(CDIH)=6.318 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 1700 steps ----------------------------- | E(kin)+E(total)=-3776.713 E(kin)=8928.517 temperature=499.392 | | Etotal =-12705.230 grad(E)=35.685 E(BOND)=3367.047 E(ANGL)=2628.096 | | E(DIHE)=1843.062 E(IMPR)=182.959 E(VDW )=702.229 E(ELEC)=-21514.946 | | E(HARM)=0.000 E(CDIH)=21.317 E(NCS )=0.000 E(NOE )=65.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=488.089 E(kin)=72.099 temperature=4.033 | | Etotal =461.742 grad(E)=0.516 E(BOND)=87.195 E(ANGL)=83.471 | | E(DIHE)=27.553 E(IMPR)=13.301 E(VDW )=233.119 E(ELEC)=604.458 | | E(HARM)=0.000 E(CDIH)=5.871 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 | ------------------------------------------------------------------------------- NBONDS: found 740916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3549.826 E(kin)=8909.507 temperature=498.329 | | Etotal =-12459.333 grad(E)=35.602 E(BOND)=3306.888 E(ANGL)=2651.574 | | E(DIHE)=1824.821 E(IMPR)=188.172 E(VDW )=620.777 E(ELEC)=-21131.451 | | E(HARM)=0.000 E(CDIH)=30.345 E(NCS )=0.000 E(NOE )=49.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3576.500 E(kin)=8939.163 temperature=499.988 | | Etotal =-12515.664 grad(E)=35.521 E(BOND)=3330.950 E(ANGL)=2595.979 | | E(DIHE)=1809.989 E(IMPR)=183.155 E(VDW )=631.332 E(ELEC)=-21153.506 | | E(HARM)=0.000 E(CDIH)=20.224 E(NCS )=0.000 E(NOE )=66.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.533 E(kin)=57.117 temperature=3.195 | | Etotal =57.932 grad(E)=0.244 E(BOND)=45.540 E(ANGL)=37.640 | | E(DIHE)=8.585 E(IMPR)=6.720 E(VDW )=34.618 E(ELEC)=27.373 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=8.384 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3770.993 E(kin)=8928.821 temperature=499.409 | | Etotal =-12699.814 grad(E)=35.681 E(BOND)=3366.016 E(ANGL)=2627.179 | | E(DIHE)=1842.117 E(IMPR)=182.965 E(VDW )=700.203 E(ELEC)=-21504.619 | | E(HARM)=0.000 E(CDIH)=21.286 E(NCS )=0.000 E(NOE )=65.040 | | 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 1750 steps ----------------------- | E(kin)+E(total)=482.233 E(kin)=71.737 temperature=4.012 | | Etotal =456.297 grad(E)=0.511 E(BOND)=86.493 E(ANGL)=82.689 | | E(DIHE)=27.747 E(IMPR)=13.159 E(VDW )=230.142 E(ELEC)=598.813 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=8.480 | | 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 740465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3618.805 E(kin)=8855.641 temperature=495.316 | | Etotal =-12474.446 grad(E)=35.928 E(BOND)=3358.957 E(ANGL)=2593.218 | | E(DIHE)=1831.253 E(IMPR)=179.674 E(VDW )=620.121 E(ELEC)=-21145.031 | | E(HARM)=0.000 E(CDIH)=10.928 E(NCS )=0.000 E(NOE )=76.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3593.702 E(kin)=8948.064 temperature=500.486 | | Etotal =-12541.766 grad(E)=35.516 E(BOND)=3327.092 E(ANGL)=2546.062 | | E(DIHE)=1821.901 E(IMPR)=180.937 E(VDW )=629.823 E(ELEC)=-21128.550 | | E(HARM)=0.000 E(CDIH)=17.940 E(NCS )=0.000 E(NOE )=63.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.494 E(kin)=45.106 temperature=2.523 | | Etotal =49.731 grad(E)=0.250 E(BOND)=35.544 E(ANGL)=35.370 | | E(DIHE)=6.076 E(IMPR)=5.705 E(VDW )=18.035 E(ELEC)=31.208 | | E(HARM)=0.000 E(CDIH)=4.876 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3766.068 E(kin)=8929.356 temperature=499.439 | | Etotal =-12695.423 grad(E)=35.676 E(BOND)=3364.935 E(ANGL)=2624.926 | | E(DIHE)=1841.555 E(IMPR)=182.908 E(VDW )=698.248 E(ELEC)=-21494.173 | | E(HARM)=0.000 E(CDIH)=21.193 E(NCS )=0.000 E(NOE )=64.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=476.404 E(kin)=71.202 temperature=3.982 | | Etotal =450.740 grad(E)=0.507 E(BOND)=85.728 E(ANGL)=82.825 | | E(DIHE)=27.579 E(IMPR)=13.014 E(VDW )=227.238 E(ELEC)=593.686 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3630.315 E(kin)=8890.468 temperature=497.264 | | Etotal =-12520.783 grad(E)=35.961 E(BOND)=3290.524 E(ANGL)=2688.625 | | E(DIHE)=1804.011 E(IMPR)=207.585 E(VDW )=547.617 E(ELEC)=-21149.482 | | E(HARM)=0.000 E(CDIH)=15.713 E(NCS )=0.000 E(NOE )=74.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3625.901 E(kin)=8942.511 temperature=500.175 | | Etotal =-12568.412 grad(E)=35.435 E(BOND)=3305.395 E(ANGL)=2579.697 | | E(DIHE)=1817.302 E(IMPR)=191.902 E(VDW )=553.248 E(ELEC)=-21104.401 | | E(HARM)=0.000 E(CDIH)=17.431 E(NCS )=0.000 E(NOE )=71.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.180 E(kin)=61.974 temperature=3.466 | | Etotal =69.442 grad(E)=0.381 E(BOND)=45.834 E(ANGL)=51.841 | | E(DIHE)=15.850 E(IMPR)=5.843 E(VDW )=38.030 E(ELEC)=23.098 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3762.280 E(kin)=8929.711 temperature=499.459 | | Etotal =-12691.991 grad(E)=35.669 E(BOND)=3363.325 E(ANGL)=2623.703 | | E(DIHE)=1840.900 E(IMPR)=183.152 E(VDW )=694.329 E(ELEC)=-21483.639 | | E(HARM)=0.000 E(CDIH)=21.092 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=470.503 E(kin)=71.000 temperature=3.971 | | Etotal =445.231 grad(E)=0.505 E(BOND)=85.444 E(ANGL)=82.468 | | E(DIHE)=27.610 E(IMPR)=12.955 E(VDW )=225.463 E(ELEC)=589.022 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=8.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3509.215 E(kin)=8997.957 temperature=503.276 | | Etotal =-12507.173 grad(E)=35.710 E(BOND)=3315.060 E(ANGL)=2552.374 | | E(DIHE)=1805.886 E(IMPR)=175.199 E(VDW )=518.384 E(ELEC)=-20941.228 | | E(HARM)=0.000 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=54.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3567.428 E(kin)=8926.947 temperature=499.305 | | Etotal =-12494.375 grad(E)=35.490 E(BOND)=3322.127 E(ANGL)=2581.267 | | E(DIHE)=1812.064 E(IMPR)=195.046 E(VDW )=497.919 E(ELEC)=-20984.258 | | E(HARM)=0.000 E(CDIH)=18.631 E(NCS )=0.000 E(NOE )=62.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.217 E(kin)=60.249 temperature=3.370 | | Etotal =72.476 grad(E)=0.451 E(BOND)=38.651 E(ANGL)=60.114 | | E(DIHE)=7.224 E(IMPR)=10.179 E(VDW )=54.084 E(ELEC)=107.790 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=12.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3757.152 E(kin)=8929.638 temperature=499.455 | | Etotal =-12686.790 grad(E)=35.665 E(BOND)=3362.241 E(ANGL)=2622.586 | | E(DIHE)=1840.141 E(IMPR)=183.465 E(VDW )=689.160 E(ELEC)=-21470.497 | | E(HARM)=0.000 E(CDIH)=21.027 E(NCS )=0.000 E(NOE )=65.086 | | 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 1900 steps ----------------------- | E(kin)+E(total)=465.367 E(kin)=70.740 temperature=3.957 | | Etotal =440.628 grad(E)=0.505 E(BOND)=84.802 E(ANGL)=82.239 | | E(DIHE)=27.657 E(IMPR)=13.030 E(VDW )=224.858 E(ELEC)=586.952 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=8.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3621.095 E(kin)=8974.111 temperature=501.943 | | Etotal =-12595.205 grad(E)=35.484 E(BOND)=3317.343 E(ANGL)=2518.336 | | E(DIHE)=1801.617 E(IMPR)=197.303 E(VDW )=705.120 E(ELEC)=-21235.955 | | E(HARM)=0.000 E(CDIH)=31.107 E(NCS )=0.000 E(NOE )=69.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3583.626 E(kin)=8952.601 temperature=500.740 | | Etotal =-12536.227 grad(E)=35.437 E(BOND)=3318.664 E(ANGL)=2530.759 | | E(DIHE)=1809.173 E(IMPR)=187.535 E(VDW )=607.424 E(ELEC)=-21072.968 | | E(HARM)=0.000 E(CDIH)=21.335 E(NCS )=0.000 E(NOE )=61.851 | | 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)=21.397 E(kin)=51.863 temperature=2.901 | | Etotal =55.950 grad(E)=0.356 E(BOND)=33.406 E(ANGL)=55.416 | | E(DIHE)=6.840 E(IMPR)=6.893 E(VDW )=66.354 E(ELEC)=85.968 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=6.048 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3752.702 E(kin)=8930.227 temperature=499.488 | | Etotal =-12682.930 grad(E)=35.659 E(BOND)=3361.124 E(ANGL)=2620.232 | | E(DIHE)=1839.347 E(IMPR)=183.569 E(VDW )=687.065 E(ELEC)=-21460.304 | | E(HARM)=0.000 E(CDIH)=21.035 E(NCS )=0.000 E(NOE )=65.004 | | 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 1950 steps ----------------------- | E(kin)+E(total)=460.193 E(kin)=70.413 temperature=3.938 | | Etotal =435.684 grad(E)=0.503 E(BOND)=84.161 E(ANGL)=82.941 | | E(DIHE)=27.757 E(IMPR)=12.925 E(VDW )=222.586 E(ELEC)=582.938 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=8.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3763.931 E(kin)=8919.663 temperature=498.897 | | Etotal =-12683.594 grad(E)=35.024 E(BOND)=3263.947 E(ANGL)=2528.941 | | E(DIHE)=1806.798 E(IMPR)=188.504 E(VDW )=707.998 E(ELEC)=-21273.584 | | E(HARM)=0.000 E(CDIH)=24.417 E(NCS )=0.000 E(NOE )=69.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3709.176 E(kin)=8953.270 temperature=500.777 | | Etotal =-12662.445 grad(E)=35.350 E(BOND)=3307.226 E(ANGL)=2545.314 | | E(DIHE)=1804.219 E(IMPR)=194.140 E(VDW )=695.076 E(ELEC)=-21297.366 | | E(HARM)=0.000 E(CDIH)=21.197 E(NCS )=0.000 E(NOE )=67.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.715 E(kin)=53.526 temperature=2.994 | | Etotal =69.025 grad(E)=0.385 E(BOND)=42.013 E(ANGL)=47.222 | | E(DIHE)=5.783 E(IMPR)=9.432 E(VDW )=43.006 E(ELEC)=45.503 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=12.040 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3751.614 E(kin)=8930.803 temperature=499.520 | | Etotal =-12682.417 grad(E)=35.651 E(BOND)=3359.776 E(ANGL)=2618.359 | | E(DIHE)=1838.469 E(IMPR)=183.833 E(VDW )=687.265 E(ELEC)=-21456.231 | | E(HARM)=0.000 E(CDIH)=21.039 E(NCS )=0.000 E(NOE )=65.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=454.518 E(kin)=70.132 temperature=3.923 | | Etotal =430.354 grad(E)=0.502 E(BOND)=83.791 E(ANGL)=83.065 | | E(DIHE)=27.966 E(IMPR)=12.955 E(VDW )=219.895 E(ELEC)=576.211 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=8.665 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5998 SELRPN: 0 atoms have been selected out of 5998 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.03266 0.04952 0.01469 ang. mom. [amu A/ps] : 424587.49301-278308.40251 -93775.21756 kin. ener. [Kcal/mol] : 1.33832 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/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 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 743584 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)=-1107.206 E(kin)=8791.296 temperature=491.717 | | Etotal =-9898.503 grad(E)=44.633 E(BOND)=4705.668 E(ANGL)=2592.378 | | E(DIHE)=3011.330 E(IMPR)=263.905 E(VDW )=707.998 E(ELEC)=-21273.584 | | E(HARM)=0.000 E(CDIH)=24.417 E(NCS )=0.000 E(NOE )=69.385 | | 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 743649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2433.483 E(kin)=8909.573 temperature=498.333 | | Etotal =-11343.055 grad(E)=39.696 E(BOND)=3471.404 E(ANGL)=2485.654 | | E(DIHE)=2878.418 E(IMPR)=232.857 E(VDW )=591.608 E(ELEC)=-21091.816 | | E(HARM)=0.000 E(CDIH)=20.968 E(NCS )=0.000 E(NOE )=67.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2106.782 E(kin)=9095.275 temperature=508.720 | | Etotal =-11202.057 grad(E)=39.637 E(BOND)=3516.066 E(ANGL)=2528.756 | | E(DIHE)=2922.971 E(IMPR)=236.516 E(VDW )=703.916 E(ELEC)=-21200.675 | | E(HARM)=0.000 E(CDIH)=23.914 E(NCS )=0.000 E(NOE )=66.478 | | 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)=309.259 E(kin)=252.365 temperature=14.115 | | Etotal =227.637 grad(E)=1.060 E(BOND)=171.540 E(ANGL)=74.165 | | E(DIHE)=24.810 E(IMPR)=14.407 E(VDW )=65.817 E(ELEC)=59.950 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=9.769 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2245.850 E(kin)=8930.213 temperature=499.487 | | Etotal =-11176.063 grad(E)=39.274 E(BOND)=3365.466 E(ANGL)=2575.716 | | E(DIHE)=2903.096 E(IMPR)=227.692 E(VDW )=667.883 E(ELEC)=-21027.052 | | E(HARM)=0.000 E(CDIH)=20.595 E(NCS )=0.000 E(NOE )=90.540 | | 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)=-2348.842 E(kin)=8915.418 temperature=498.660 | | Etotal =-11264.260 grad(E)=39.251 E(BOND)=3441.742 E(ANGL)=2494.330 | | E(DIHE)=2909.450 E(IMPR)=229.697 E(VDW )=634.159 E(ELEC)=-21072.759 | | E(HARM)=0.000 E(CDIH)=23.076 E(NCS )=0.000 E(NOE )=76.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.115 E(kin)=92.227 temperature=5.158 | | Etotal =107.965 grad(E)=0.252 E(BOND)=87.229 E(ANGL)=43.153 | | E(DIHE)=14.351 E(IMPR)=6.274 E(VDW )=22.854 E(ELEC)=47.614 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=9.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2227.812 E(kin)=9005.346 temperature=503.690 | | Etotal =-11233.159 grad(E)=39.444 E(BOND)=3478.904 E(ANGL)=2511.543 | | E(DIHE)=2916.210 E(IMPR)=233.107 E(VDW )=669.038 E(ELEC)=-21136.717 | | E(HARM)=0.000 E(CDIH)=23.495 E(NCS )=0.000 E(NOE )=71.261 | | 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 100 steps ----------------------- | E(kin)+E(total)=254.272 E(kin)=210.200 temperature=11.757 | | Etotal =180.844 grad(E)=0.794 E(BOND)=141.061 E(ANGL)=63.068 | | E(DIHE)=21.365 E(IMPR)=11.623 E(VDW )=60.363 E(ELEC)=83.792 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=10.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2257.403 E(kin)=9015.489 temperature=504.257 | | Etotal =-11272.892 grad(E)=38.797 E(BOND)=3279.546 E(ANGL)=2571.200 | | E(DIHE)=2867.080 E(IMPR)=227.795 E(VDW )=607.032 E(ELEC)=-20920.402 | | E(HARM)=0.000 E(CDIH)=18.882 E(NCS )=0.000 E(NOE )=75.975 | | 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)=-2273.715 E(kin)=8942.758 temperature=500.189 | | Etotal =-11216.473 grad(E)=39.093 E(BOND)=3408.916 E(ANGL)=2537.386 | | E(DIHE)=2877.645 E(IMPR)=227.335 E(VDW )=596.549 E(ELEC)=-20955.527 | | E(HARM)=0.000 E(CDIH)=21.300 E(NCS )=0.000 E(NOE )=69.923 | | 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)=30.226 E(kin)=83.719 temperature=4.683 | | Etotal =81.846 grad(E)=0.291 E(BOND)=75.746 E(ANGL)=40.025 | | E(DIHE)=10.464 E(IMPR)=4.612 E(VDW )=58.372 E(ELEC)=62.641 | | E(HARM)=0.000 E(CDIH)=8.727 E(NCS )=0.000 E(NOE )=11.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2243.113 E(kin)=8984.484 temperature=502.523 | | Etotal =-11227.597 grad(E)=39.327 E(BOND)=3455.575 E(ANGL)=2520.157 | | E(DIHE)=2903.355 E(IMPR)=231.183 E(VDW )=644.875 E(ELEC)=-21076.320 | | E(HARM)=0.000 E(CDIH)=22.763 E(NCS )=0.000 E(NOE )=70.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.465 E(kin)=180.729 temperature=10.109 | | Etotal =155.235 grad(E)=0.690 E(BOND)=127.540 E(ANGL)=57.742 | | E(DIHE)=25.910 E(IMPR)=10.225 E(VDW )=68.794 E(ELEC)=115.257 | | E(HARM)=0.000 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=10.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2434.102 E(kin)=9008.677 temperature=503.876 | | Etotal =-11442.779 grad(E)=38.192 E(BOND)=3266.848 E(ANGL)=2490.709 | | E(DIHE)=2887.416 E(IMPR)=243.079 E(VDW )=590.373 E(ELEC)=-21027.838 | | E(HARM)=0.000 E(CDIH)=26.530 E(NCS )=0.000 E(NOE )=80.105 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2334.775 E(kin)=8960.889 temperature=501.203 | | Etotal =-11295.665 grad(E)=38.860 E(BOND)=3370.905 E(ANGL)=2538.435 | | E(DIHE)=2890.512 E(IMPR)=233.880 E(VDW )=633.048 E(ELEC)=-21063.714 | | E(HARM)=0.000 E(CDIH)=24.294 E(NCS )=0.000 E(NOE )=76.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.324 E(kin)=66.200 temperature=3.703 | | Etotal =88.756 grad(E)=0.301 E(BOND)=63.656 E(ANGL)=39.963 | | E(DIHE)=11.151 E(IMPR)=9.635 E(VDW )=25.931 E(ELEC)=52.771 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=5.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2266.029 E(kin)=8978.585 temperature=502.193 | | Etotal =-11244.614 grad(E)=39.210 E(BOND)=3434.407 E(ANGL)=2524.727 | | E(DIHE)=2900.144 E(IMPR)=231.857 E(VDW )=641.918 E(ELEC)=-21073.169 | | E(HARM)=0.000 E(CDIH)=23.146 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 200 steps ----------------------- | E(kin)+E(total)=187.969 E(kin)=160.303 temperature=8.966 | | Etotal =144.608 grad(E)=0.649 E(BOND)=120.653 E(ANGL)=54.429 | | E(DIHE)=23.780 E(IMPR)=10.148 E(VDW )=61.186 E(ELEC)=103.388 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=10.221 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00892 0.02284 -0.01966 ang. mom. [amu A/ps] :-288006.60261 -57290.52599 58654.72388 kin. ener. [Kcal/mol] : 0.35403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2779.680 E(kin)=8570.339 temperature=479.359 | | Etotal =-11350.020 grad(E)=37.546 E(BOND)=3197.386 E(ANGL)=2555.698 | | E(DIHE)=2887.416 E(IMPR)=340.310 E(VDW )=590.373 E(ELEC)=-21027.838 | | E(HARM)=0.000 E(CDIH)=26.530 E(NCS )=0.000 E(NOE )=80.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3081.041 E(kin)=8491.488 temperature=474.948 | | Etotal =-11572.529 grad(E)=36.326 E(BOND)=2954.190 E(ANGL)=2357.656 | | E(DIHE)=2885.543 E(IMPR)=301.706 E(VDW )=538.629 E(ELEC)=-20702.906 | | E(HARM)=0.000 E(CDIH)=15.694 E(NCS )=0.000 E(NOE )=76.960 | | 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)=-3091.305 E(kin)=8525.772 temperature=476.866 | | Etotal =-11617.076 grad(E)=36.184 E(BOND)=2996.111 E(ANGL)=2385.879 | | E(DIHE)=2891.211 E(IMPR)=294.225 E(VDW )=646.501 E(ELEC)=-20924.157 | | E(HARM)=0.000 E(CDIH)=20.126 E(NCS )=0.000 E(NOE )=73.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.548 E(kin)=96.638 temperature=5.405 | | Etotal =61.267 grad(E)=0.279 E(BOND)=61.011 E(ANGL)=46.822 | | E(DIHE)=14.826 E(IMPR)=14.625 E(VDW )=69.212 E(ELEC)=120.999 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3144.810 E(kin)=8405.479 temperature=470.138 | | Etotal =-11550.289 grad(E)=36.558 E(BOND)=3001.571 E(ANGL)=2373.385 | | E(DIHE)=2884.945 E(IMPR)=257.884 E(VDW )=517.282 E(ELEC)=-20674.080 | | E(HARM)=0.000 E(CDIH)=13.019 E(NCS )=0.000 E(NOE )=75.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3152.188 E(kin)=8498.455 temperature=475.338 | | Etotal =-11650.644 grad(E)=36.179 E(BOND)=2982.645 E(ANGL)=2366.179 | | E(DIHE)=2878.564 E(IMPR)=278.935 E(VDW )=479.226 E(ELEC)=-20723.041 | | E(HARM)=0.000 E(CDIH)=18.517 E(NCS )=0.000 E(NOE )=68.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.167 E(kin)=52.331 temperature=2.927 | | Etotal =59.077 grad(E)=0.221 E(BOND)=48.951 E(ANGL)=37.886 | | E(DIHE)=8.763 E(IMPR)=11.448 E(VDW )=38.111 E(ELEC)=47.272 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=6.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3121.747 E(kin)=8512.113 temperature=476.102 | | Etotal =-11633.860 grad(E)=36.182 E(BOND)=2989.378 E(ANGL)=2376.029 | | E(DIHE)=2884.887 E(IMPR)=286.580 E(VDW )=562.864 E(ELEC)=-20823.599 | | E(HARM)=0.000 E(CDIH)=19.322 E(NCS )=0.000 E(NOE )=70.680 | | 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 100 steps ----------------------- | E(kin)+E(total)=69.414 E(kin)=78.900 temperature=4.413 | | Etotal =62.478 grad(E)=0.252 E(BOND)=55.719 E(ANGL)=43.713 | | E(DIHE)=13.722 E(IMPR)=15.196 E(VDW )=100.581 E(ELEC)=136.197 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3013.156 E(kin)=8441.759 temperature=472.167 | | Etotal =-11454.915 grad(E)=36.413 E(BOND)=2920.025 E(ANGL)=2464.937 | | E(DIHE)=2869.094 E(IMPR)=287.142 E(VDW )=463.741 E(ELEC)=-20545.168 | | E(HARM)=0.000 E(CDIH)=31.042 E(NCS )=0.000 E(NOE )=54.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3102.386 E(kin)=8476.856 temperature=474.130 | | Etotal =-11579.242 grad(E)=36.148 E(BOND)=2978.122 E(ANGL)=2368.565 | | E(DIHE)=2888.237 E(IMPR)=268.348 E(VDW )=468.022 E(ELEC)=-20640.695 | | E(HARM)=0.000 E(CDIH)=20.486 E(NCS )=0.000 E(NOE )=69.672 | | 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)=34.949 E(kin)=42.903 temperature=2.400 | | Etotal =61.438 grad(E)=0.197 E(BOND)=64.021 E(ANGL)=36.138 | | E(DIHE)=8.924 E(IMPR)=7.630 E(VDW )=13.455 E(ELEC)=51.131 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=6.958 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3115.293 E(kin)=8500.361 temperature=475.445 | | Etotal =-11615.654 grad(E)=36.171 E(BOND)=2985.626 E(ANGL)=2373.541 | | E(DIHE)=2886.004 E(IMPR)=280.503 E(VDW )=531.250 E(ELEC)=-20762.631 | | E(HARM)=0.000 E(CDIH)=19.710 E(NCS )=0.000 E(NOE )=70.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=60.849 E(kin)=70.993 temperature=3.971 | | Etotal =67.257 grad(E)=0.235 E(BOND)=58.857 E(ANGL)=41.492 | | E(DIHE)=12.433 E(IMPR)=15.723 E(VDW )=93.827 E(ELEC)=143.778 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=6.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2924.480 E(kin)=8561.502 temperature=478.864 | | Etotal =-11485.982 grad(E)=36.307 E(BOND)=3007.649 E(ANGL)=2384.051 | | E(DIHE)=2908.249 E(IMPR)=260.811 E(VDW )=396.109 E(ELEC)=-20526.304 | | E(HARM)=0.000 E(CDIH)=18.147 E(NCS )=0.000 E(NOE )=65.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2936.564 E(kin)=8484.292 temperature=474.546 | | Etotal =-11420.856 grad(E)=36.320 E(BOND)=2993.570 E(ANGL)=2413.927 | | E(DIHE)=2890.023 E(IMPR)=269.448 E(VDW )=456.642 E(ELEC)=-20535.671 | | E(HARM)=0.000 E(CDIH)=22.443 E(NCS )=0.000 E(NOE )=68.762 | | 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)=38.116 E(kin)=55.710 temperature=3.116 | | Etotal =60.080 grad(E)=0.285 E(BOND)=54.156 E(ANGL)=45.351 | | E(DIHE)=15.168 E(IMPR)=7.619 E(VDW )=36.516 E(ELEC)=46.409 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=5.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3070.611 E(kin)=8496.344 temperature=475.220 | | Etotal =-11566.955 grad(E)=36.208 E(BOND)=2987.612 E(ANGL)=2383.637 | | E(DIHE)=2887.009 E(IMPR)=277.739 E(VDW )=512.598 E(ELEC)=-20705.891 | | E(HARM)=0.000 E(CDIH)=20.393 E(NCS )=0.000 E(NOE )=69.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.549 E(kin)=67.855 temperature=3.795 | | Etotal =106.817 grad(E)=0.257 E(BOND)=57.820 E(ANGL)=45.948 | | E(DIHE)=13.284 E(IMPR)=14.928 E(VDW )=89.329 E(ELEC)=160.315 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=6.072 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.08069 -0.03446 -0.01285 ang. mom. [amu A/ps] : 53405.62309-523515.31941 -42098.04143 kin. ener. [Kcal/mol] : 2.81850 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3376.216 E(kin)=8001.909 temperature=447.565 | | Etotal =-11378.126 grad(E)=35.831 E(BOND)=2949.496 E(ANGL)=2445.736 | | E(DIHE)=2908.249 E(IMPR)=365.135 E(VDW )=396.109 E(ELEC)=-20526.304 | | E(HARM)=0.000 E(CDIH)=18.147 E(NCS )=0.000 E(NOE )=65.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3927.158 E(kin)=8090.368 temperature=452.513 | | Etotal =-12017.525 grad(E)=34.357 E(BOND)=2693.875 E(ANGL)=2277.821 | | E(DIHE)=2883.201 E(IMPR)=298.856 E(VDW )=465.384 E(ELEC)=-20715.976 | | E(HARM)=0.000 E(CDIH)=26.025 E(NCS )=0.000 E(NOE )=53.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3734.593 E(kin)=8113.042 temperature=453.781 | | Etotal =-11847.635 grad(E)=34.502 E(BOND)=2783.190 E(ANGL)=2258.069 | | E(DIHE)=2884.878 E(IMPR)=313.549 E(VDW )=459.650 E(ELEC)=-20634.142 | | E(HARM)=0.000 E(CDIH)=20.328 E(NCS )=0.000 E(NOE )=66.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.111 E(kin)=70.382 temperature=3.937 | | Etotal =124.748 grad(E)=0.292 E(BOND)=52.248 E(ANGL)=58.010 | | E(DIHE)=11.847 E(IMPR)=15.651 E(VDW )=50.684 E(ELEC)=90.600 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=4.755 | | 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 734867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4022.623 E(kin)=8040.646 temperature=449.732 | | Etotal =-12063.269 grad(E)=34.367 E(BOND)=2718.876 E(ANGL)=2209.920 | | E(DIHE)=2861.550 E(IMPR)=282.531 E(VDW )=487.166 E(ELEC)=-20725.656 | | E(HARM)=0.000 E(CDIH)=29.957 E(NCS )=0.000 E(NOE )=72.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3965.653 E(kin)=8056.300 temperature=450.607 | | Etotal =-12021.952 grad(E)=34.255 E(BOND)=2759.592 E(ANGL)=2226.347 | | E(DIHE)=2883.913 E(IMPR)=288.541 E(VDW )=555.113 E(ELEC)=-20826.274 | | E(HARM)=0.000 E(CDIH)=23.169 E(NCS )=0.000 E(NOE )=67.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.939 E(kin)=46.312 temperature=2.590 | | Etotal =63.312 grad(E)=0.140 E(BOND)=56.478 E(ANGL)=38.730 | | E(DIHE)=9.859 E(IMPR)=7.019 E(VDW )=43.350 E(ELEC)=73.368 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=7.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3850.123 E(kin)=8084.671 temperature=452.194 | | Etotal =-11934.794 grad(E)=34.378 E(BOND)=2771.391 E(ANGL)=2242.208 | | E(DIHE)=2884.396 E(IMPR)=301.045 E(VDW )=507.382 E(ELEC)=-20730.208 | | E(HARM)=0.000 E(CDIH)=21.748 E(NCS )=0.000 E(NOE )=67.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.074 E(kin)=65.986 temperature=3.691 | | Etotal =131.840 grad(E)=0.261 E(BOND)=55.669 E(ANGL)=51.809 | | E(DIHE)=10.909 E(IMPR)=17.420 E(VDW )=67.100 E(ELEC)=126.587 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=6.517 | | 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 735020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3883.894 E(kin)=8071.059 temperature=451.433 | | Etotal =-11954.953 grad(E)=34.294 E(BOND)=2730.561 E(ANGL)=2215.629 | | E(DIHE)=2884.492 E(IMPR)=285.685 E(VDW )=600.220 E(ELEC)=-20765.670 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=80.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3947.991 E(kin)=8030.040 temperature=449.139 | | Etotal =-11978.031 grad(E)=34.196 E(BOND)=2754.318 E(ANGL)=2220.090 | | E(DIHE)=2870.102 E(IMPR)=289.253 E(VDW )=502.427 E(ELEC)=-20703.592 | | E(HARM)=0.000 E(CDIH)=19.210 E(NCS )=0.000 E(NOE )=70.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.764 E(kin)=42.289 temperature=2.365 | | Etotal =54.153 grad(E)=0.186 E(BOND)=52.458 E(ANGL)=20.543 | | E(DIHE)=8.840 E(IMPR)=10.834 E(VDW )=44.269 E(ELEC)=56.809 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3882.746 E(kin)=8066.461 temperature=451.176 | | Etotal =-11949.206 grad(E)=34.318 E(BOND)=2765.700 E(ANGL)=2234.835 | | E(DIHE)=2879.631 E(IMPR)=297.114 E(VDW )=505.730 E(ELEC)=-20721.336 | | E(HARM)=0.000 E(CDIH)=20.902 E(NCS )=0.000 E(NOE )=68.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.888 E(kin)=64.515 temperature=3.608 | | Etotal =113.934 grad(E)=0.253 E(BOND)=55.209 E(ANGL)=45.153 | | E(DIHE)=12.280 E(IMPR)=16.502 E(VDW )=60.500 E(ELEC)=109.161 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=6.678 | | 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 736072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3981.321 E(kin)=8078.042 temperature=451.823 | | Etotal =-12059.364 grad(E)=34.130 E(BOND)=2738.138 E(ANGL)=2205.479 | | E(DIHE)=2868.937 E(IMPR)=295.074 E(VDW )=561.222 E(ELEC)=-20820.170 | | E(HARM)=0.000 E(CDIH)=23.549 E(NCS )=0.000 E(NOE )=68.408 | | 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)=-3938.403 E(kin)=8056.611 temperature=450.625 | | Etotal =-11995.013 grad(E)=34.177 E(BOND)=2763.428 E(ANGL)=2244.206 | | E(DIHE)=2878.717 E(IMPR)=287.621 E(VDW )=557.352 E(ELEC)=-20814.657 | | E(HARM)=0.000 E(CDIH)=16.657 E(NCS )=0.000 E(NOE )=71.663 | | 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)=19.266 E(kin)=34.171 temperature=1.911 | | Etotal =40.056 grad(E)=0.229 E(BOND)=47.289 E(ANGL)=41.143 | | E(DIHE)=10.792 E(IMPR)=10.820 E(VDW )=24.398 E(ELEC)=36.124 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3896.660 E(kin)=8063.998 temperature=451.038 | | Etotal =-11960.658 grad(E)=34.283 E(BOND)=2765.132 E(ANGL)=2237.178 | | E(DIHE)=2879.402 E(IMPR)=294.741 E(VDW )=518.636 E(ELEC)=-20744.666 | | E(HARM)=0.000 E(CDIH)=19.841 E(NCS )=0.000 E(NOE )=69.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.742 E(kin)=58.581 temperature=3.277 | | Etotal =102.617 grad(E)=0.255 E(BOND)=53.349 E(ANGL)=44.371 | | E(DIHE)=11.932 E(IMPR)=15.824 E(VDW )=58.255 E(ELEC)=104.385 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=6.512 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.01120 -0.01792 0.05143 ang. mom. [amu A/ps] : -82128.88923 85526.63468 148765.42041 kin. ener. [Kcal/mol] : 1.10795 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4343.449 E(kin)=7587.795 temperature=424.403 | | Etotal =-11931.244 grad(E)=33.802 E(BOND)=2690.569 E(ANGL)=2263.138 | | E(DIHE)=2868.937 E(IMPR)=413.104 E(VDW )=561.222 E(ELEC)=-20820.170 | | E(HARM)=0.000 E(CDIH)=23.549 E(NCS )=0.000 E(NOE )=68.408 | | 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 737117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4746.432 E(kin)=7617.266 temperature=426.051 | | Etotal =-12363.698 grad(E)=32.793 E(BOND)=2576.105 E(ANGL)=2087.550 | | E(DIHE)=2875.618 E(IMPR)=301.089 E(VDW )=527.011 E(ELEC)=-20814.321 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=66.820 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4602.785 E(kin)=7648.173 temperature=427.780 | | Etotal =-12250.958 grad(E)=32.925 E(BOND)=2611.784 E(ANGL)=2110.003 | | E(DIHE)=2880.324 E(IMPR)=319.992 E(VDW )=529.869 E(ELEC)=-20785.705 | | E(HARM)=0.000 E(CDIH)=18.570 E(NCS )=0.000 E(NOE )=64.204 | | 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)=102.106 E(kin)=56.851 temperature=3.180 | | Etotal =88.234 grad(E)=0.319 E(BOND)=48.789 E(ANGL)=46.270 | | E(DIHE)=5.491 E(IMPR)=29.991 E(VDW )=23.568 E(ELEC)=38.326 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=3.782 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4719.794 E(kin)=7665.704 temperature=428.760 | | Etotal =-12385.498 grad(E)=32.386 E(BOND)=2594.818 E(ANGL)=1993.824 | | E(DIHE)=2888.230 E(IMPR)=298.020 E(VDW )=516.876 E(ELEC)=-20792.864 | | E(HARM)=0.000 E(CDIH)=31.858 E(NCS )=0.000 E(NOE )=83.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4754.794 E(kin)=7594.603 temperature=424.784 | | Etotal =-12349.398 grad(E)=32.782 E(BOND)=2589.870 E(ANGL)=2070.205 | | E(DIHE)=2873.052 E(IMPR)=303.476 E(VDW )=543.286 E(ELEC)=-20816.183 | | E(HARM)=0.000 E(CDIH)=20.619 E(NCS )=0.000 E(NOE )=66.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.842 E(kin)=49.242 temperature=2.754 | | Etotal =52.826 grad(E)=0.322 E(BOND)=39.705 E(ANGL)=37.539 | | E(DIHE)=8.167 E(IMPR)=11.236 E(VDW )=18.354 E(ELEC)=31.189 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=6.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4678.790 E(kin)=7621.388 temperature=426.282 | | Etotal =-12300.178 grad(E)=32.854 E(BOND)=2600.827 E(ANGL)=2090.104 | | E(DIHE)=2876.688 E(IMPR)=311.734 E(VDW )=536.578 E(ELEC)=-20800.944 | | E(HARM)=0.000 E(CDIH)=19.595 E(NCS )=0.000 E(NOE )=65.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.587 E(kin)=59.547 temperature=3.331 | | Etotal =87.809 grad(E)=0.328 E(BOND)=45.809 E(ANGL)=46.594 | | E(DIHE)=7.851 E(IMPR)=24.105 E(VDW )=22.162 E(ELEC)=38.119 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=5.668 | | 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 737640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4792.115 E(kin)=7670.527 temperature=429.030 | | Etotal =-12462.643 grad(E)=32.202 E(BOND)=2552.529 E(ANGL)=2031.951 | | E(DIHE)=2873.188 E(IMPR)=321.820 E(VDW )=595.850 E(ELEC)=-20923.714 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=65.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4784.264 E(kin)=7607.204 temperature=425.488 | | Etotal =-12391.468 grad(E)=32.717 E(BOND)=2586.236 E(ANGL)=2073.467 | | E(DIHE)=2878.616 E(IMPR)=305.547 E(VDW )=529.810 E(ELEC)=-20854.123 | | E(HARM)=0.000 E(CDIH)=20.852 E(NCS )=0.000 E(NOE )=68.127 | | 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)=30.201 E(kin)=49.118 temperature=2.747 | | Etotal =52.654 grad(E)=0.333 E(BOND)=36.994 E(ANGL)=40.799 | | E(DIHE)=7.920 E(IMPR)=9.996 E(VDW )=25.450 E(ELEC)=26.791 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4713.948 E(kin)=7616.660 temperature=426.017 | | Etotal =-12330.608 grad(E)=32.808 E(BOND)=2595.963 E(ANGL)=2084.558 | | E(DIHE)=2877.331 E(IMPR)=309.672 E(VDW )=534.322 E(ELEC)=-20818.670 | | E(HARM)=0.000 E(CDIH)=20.014 E(NCS )=0.000 E(NOE )=66.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.038 E(kin)=56.682 temperature=3.170 | | Etotal =88.974 grad(E)=0.336 E(BOND)=43.617 E(ANGL)=45.428 | | E(DIHE)=7.926 E(IMPR)=20.717 E(VDW )=23.527 E(ELEC)=42.853 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4939.242 E(kin)=7612.260 temperature=425.771 | | Etotal =-12551.502 grad(E)=32.477 E(BOND)=2586.387 E(ANGL)=2048.541 | | E(DIHE)=2879.446 E(IMPR)=307.167 E(VDW )=604.880 E(ELEC)=-21065.554 | | E(HARM)=0.000 E(CDIH)=26.903 E(NCS )=0.000 E(NOE )=60.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4866.215 E(kin)=7616.005 temperature=425.981 | | Etotal =-12482.220 grad(E)=32.589 E(BOND)=2577.941 E(ANGL)=2065.914 | | E(DIHE)=2881.833 E(IMPR)=304.222 E(VDW )=627.230 E(ELEC)=-21018.057 | | E(HARM)=0.000 E(CDIH)=16.619 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.467 E(kin)=50.629 temperature=2.832 | | Etotal =75.689 grad(E)=0.403 E(BOND)=43.492 E(ANGL)=33.506 | | E(DIHE)=11.013 E(IMPR)=13.325 E(VDW )=22.330 E(ELEC)=37.031 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=7.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4752.015 E(kin)=7616.496 temperature=426.008 | | Etotal =-12368.511 grad(E)=32.753 E(BOND)=2591.458 E(ANGL)=2079.897 | | E(DIHE)=2878.456 E(IMPR)=308.309 E(VDW )=557.549 E(ELEC)=-20868.517 | | E(HARM)=0.000 E(CDIH)=19.165 E(NCS )=0.000 E(NOE )=65.172 | | 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)=113.141 E(kin)=55.231 temperature=3.089 | | Etotal =108.072 grad(E)=0.367 E(BOND)=44.279 E(ANGL)=43.516 | | E(DIHE)=9.013 E(IMPR)=19.283 E(VDW )=46.457 E(ELEC)=95.782 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=7.223 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.01654 -0.03298 0.01739 ang. mom. [amu A/ps] :-385113.81529-235099.73103 47818.81794 kin. ener. [Kcal/mol] : 0.59614 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5235.805 E(kin)=7181.689 temperature=401.688 | | Etotal =-12417.495 grad(E)=32.227 E(BOND)=2543.103 E(ANGL)=2102.966 | | E(DIHE)=2879.446 E(IMPR)=430.034 E(VDW )=604.880 E(ELEC)=-21065.554 | | E(HARM)=0.000 E(CDIH)=26.903 E(NCS )=0.000 E(NOE )=60.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5708.321 E(kin)=7175.398 temperature=401.336 | | Etotal =-12883.719 grad(E)=31.459 E(BOND)=2441.550 E(ANGL)=2012.108 | | E(DIHE)=2892.836 E(IMPR)=314.710 E(VDW )=526.975 E(ELEC)=-21145.650 | | E(HARM)=0.000 E(CDIH)=16.065 E(NCS )=0.000 E(NOE )=57.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5537.836 E(kin)=7209.243 temperature=403.230 | | Etotal =-12747.079 grad(E)=31.675 E(BOND)=2473.109 E(ANGL)=1999.718 | | E(DIHE)=2884.947 E(IMPR)=338.958 E(VDW )=563.090 E(ELEC)=-21088.315 | | E(HARM)=0.000 E(CDIH)=19.535 E(NCS )=0.000 E(NOE )=61.880 | | 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 50 steps ----------------------- | E(kin)+E(total)=130.482 E(kin)=55.044 temperature=3.079 | | Etotal =107.348 grad(E)=0.227 E(BOND)=40.566 E(ANGL)=28.181 | | E(DIHE)=6.809 E(IMPR)=25.459 E(VDW )=19.151 E(ELEC)=54.125 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5848.912 E(kin)=7134.009 temperature=399.022 | | Etotal =-12982.921 grad(E)=31.310 E(BOND)=2458.721 E(ANGL)=1911.381 | | E(DIHE)=2896.796 E(IMPR)=295.609 E(VDW )=514.535 E(ELEC)=-21142.060 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=62.803 | | 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)=-5798.219 E(kin)=7167.308 temperature=400.884 | | Etotal =-12965.527 grad(E)=31.391 E(BOND)=2439.228 E(ANGL)=1941.017 | | E(DIHE)=2891.205 E(IMPR)=292.861 E(VDW )=551.802 E(ELEC)=-21173.750 | | E(HARM)=0.000 E(CDIH)=18.287 E(NCS )=0.000 E(NOE )=73.823 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.601 E(kin)=43.152 temperature=2.414 | | Etotal =50.605 grad(E)=0.199 E(BOND)=38.328 E(ANGL)=25.760 | | E(DIHE)=7.887 E(IMPR)=10.556 E(VDW )=61.072 E(ELEC)=51.360 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=8.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5668.027 E(kin)=7188.276 temperature=402.057 | | Etotal =-12856.303 grad(E)=31.533 E(BOND)=2456.169 E(ANGL)=1970.368 | | E(DIHE)=2888.076 E(IMPR)=315.909 E(VDW )=557.446 E(ELEC)=-21131.033 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=67.851 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.132 E(kin)=53.718 temperature=3.005 | | Etotal =137.739 grad(E)=0.256 E(BOND)=42.946 E(ANGL)=39.879 | | E(DIHE)=8.004 E(IMPR)=30.183 E(VDW )=45.609 E(ELEC)=67.886 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=8.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5925.921 E(kin)=7170.111 temperature=401.041 | | Etotal =-13096.032 grad(E)=31.273 E(BOND)=2417.317 E(ANGL)=1966.088 | | E(DIHE)=2882.666 E(IMPR)=309.996 E(VDW )=756.213 E(ELEC)=-21504.142 | | E(HARM)=0.000 E(CDIH)=15.676 E(NCS )=0.000 E(NOE )=60.156 | | 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)=-5849.128 E(kin)=7162.555 temperature=400.618 | | Etotal =-13011.683 grad(E)=31.309 E(BOND)=2440.050 E(ANGL)=1947.142 | | E(DIHE)=2883.913 E(IMPR)=302.039 E(VDW )=627.098 E(ELEC)=-21291.163 | | E(HARM)=0.000 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=62.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.494 E(kin)=35.152 temperature=1.966 | | Etotal =54.549 grad(E)=0.111 E(BOND)=34.110 E(ANGL)=19.767 | | E(DIHE)=6.942 E(IMPR)=9.710 E(VDW )=68.762 E(ELEC)=115.384 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=5.807 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5728.394 E(kin)=7179.702 temperature=401.577 | | Etotal =-12908.096 grad(E)=31.459 E(BOND)=2450.796 E(ANGL)=1962.626 | | E(DIHE)=2886.688 E(IMPR)=311.286 E(VDW )=580.663 E(ELEC)=-21184.409 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=66.017 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.775 E(kin)=49.826 temperature=2.787 | | Etotal =137.859 grad(E)=0.243 E(BOND)=40.928 E(ANGL)=36.199 | | E(DIHE)=7.914 E(IMPR)=26.106 E(VDW )=63.568 E(ELEC)=114.927 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=8.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6002.652 E(kin)=7156.782 temperature=400.295 | | Etotal =-13159.434 grad(E)=31.007 E(BOND)=2427.877 E(ANGL)=1894.814 | | E(DIHE)=2887.122 E(IMPR)=336.699 E(VDW )=680.582 E(ELEC)=-21459.495 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=61.793 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5972.890 E(kin)=7160.330 temperature=400.494 | | Etotal =-13133.220 grad(E)=31.134 E(BOND)=2430.022 E(ANGL)=1951.335 | | E(DIHE)=2876.910 E(IMPR)=315.660 E(VDW )=759.117 E(ELEC)=-21546.394 | | E(HARM)=0.000 E(CDIH)=17.315 E(NCS )=0.000 E(NOE )=62.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.942 E(kin)=35.967 temperature=2.012 | | Etotal =52.823 grad(E)=0.114 E(BOND)=23.558 E(ANGL)=30.774 | | E(DIHE)=9.419 E(IMPR)=12.571 E(VDW )=30.410 E(ELEC)=36.593 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=11.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5789.518 E(kin)=7174.859 temperature=401.306 | | Etotal =-12964.377 grad(E)=31.377 E(BOND)=2445.602 E(ANGL)=1959.803 | | E(DIHE)=2884.244 E(IMPR)=312.379 E(VDW )=625.277 E(ELEC)=-21274.906 | | E(HARM)=0.000 E(CDIH)=18.007 E(NCS )=0.000 E(NOE )=65.217 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.923 E(kin)=47.495 temperature=2.656 | | Etotal =156.378 grad(E)=0.260 E(BOND)=38.419 E(ANGL)=35.262 | | E(DIHE)=9.332 E(IMPR)=23.543 E(VDW )=96.088 E(ELEC)=186.574 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=9.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.01043 0.00943 0.03541 ang. mom. [amu A/ps] : 74162.90604-169720.12323 4056.04397 kin. ener. [Kcal/mol] : 0.52020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6232.473 E(kin)=6779.620 temperature=379.200 | | Etotal =-13012.093 grad(E)=30.853 E(BOND)=2387.725 E(ANGL)=1947.627 | | E(DIHE)=2887.122 E(IMPR)=471.379 E(VDW )=680.582 E(ELEC)=-21459.495 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=61.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6814.384 E(kin)=6735.913 temperature=376.755 | | Etotal =-13550.297 grad(E)=29.946 E(BOND)=2282.785 E(ANGL)=1834.911 | | E(DIHE)=2888.553 E(IMPR)=307.804 E(VDW )=685.579 E(ELEC)=-21618.838 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=59.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6587.797 E(kin)=6774.461 temperature=378.911 | | Etotal =-13362.258 grad(E)=30.377 E(BOND)=2324.283 E(ANGL)=1870.656 | | E(DIHE)=2898.566 E(IMPR)=339.870 E(VDW )=703.551 E(ELEC)=-21577.938 | | E(HARM)=0.000 E(CDIH)=14.568 E(NCS )=0.000 E(NOE )=64.187 | | 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)=161.843 E(kin)=49.440 temperature=2.765 | | Etotal =136.833 grad(E)=0.234 E(BOND)=41.814 E(ANGL)=43.485 | | E(DIHE)=10.510 E(IMPR)=41.203 E(VDW )=35.496 E(ELEC)=46.522 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=7.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6845.250 E(kin)=6678.706 temperature=373.555 | | Etotal =-13523.956 grad(E)=30.123 E(BOND)=2353.034 E(ANGL)=1781.011 | | E(DIHE)=2893.361 E(IMPR)=325.228 E(VDW )=718.210 E(ELEC)=-21673.532 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=64.181 | | 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)=-6819.193 E(kin)=6706.879 temperature=375.131 | | Etotal =-13526.072 grad(E)=30.116 E(BOND)=2287.926 E(ANGL)=1813.047 | | E(DIHE)=2890.446 E(IMPR)=318.881 E(VDW )=665.036 E(ELEC)=-21588.715 | | E(HARM)=0.000 E(CDIH)=17.837 E(NCS )=0.000 E(NOE )=69.470 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.619 E(kin)=31.127 temperature=1.741 | | Etotal =31.782 grad(E)=0.142 E(BOND)=33.663 E(ANGL)=31.153 | | E(DIHE)=5.407 E(IMPR)=11.191 E(VDW )=32.981 E(ELEC)=37.988 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=7.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6703.495 E(kin)=6740.670 temperature=377.021 | | Etotal =-13444.165 grad(E)=30.247 E(BOND)=2306.104 E(ANGL)=1841.851 | | E(DIHE)=2894.506 E(IMPR)=329.376 E(VDW )=684.293 E(ELEC)=-21583.327 | | E(HARM)=0.000 E(CDIH)=16.202 E(NCS )=0.000 E(NOE )=66.828 | | 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)=162.942 E(kin)=53.370 temperature=2.985 | | Etotal =128.745 grad(E)=0.233 E(BOND)=42.087 E(ANGL)=47.544 | | E(DIHE)=9.291 E(IMPR)=31.962 E(VDW )=39.303 E(ELEC)=42.810 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=7.676 | | 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 746921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6913.827 E(kin)=6742.627 temperature=377.131 | | Etotal =-13656.455 grad(E)=30.051 E(BOND)=2285.328 E(ANGL)=1819.232 | | E(DIHE)=2912.740 E(IMPR)=316.399 E(VDW )=786.184 E(ELEC)=-21859.422 | | E(HARM)=0.000 E(CDIH)=18.812 E(NCS )=0.000 E(NOE )=64.272 | | 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)=-6893.594 E(kin)=6715.353 temperature=375.605 | | Etotal =-13608.947 grad(E)=30.023 E(BOND)=2283.480 E(ANGL)=1814.890 | | E(DIHE)=2905.903 E(IMPR)=313.210 E(VDW )=703.041 E(ELEC)=-21714.334 | | E(HARM)=0.000 E(CDIH)=18.944 E(NCS )=0.000 E(NOE )=65.918 | | 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)=24.099 E(kin)=35.096 temperature=1.963 | | Etotal =35.823 grad(E)=0.136 E(BOND)=36.111 E(ANGL)=26.441 | | E(DIHE)=9.230 E(IMPR)=13.071 E(VDW )=26.702 E(ELEC)=53.811 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6766.861 E(kin)=6732.231 temperature=376.549 | | Etotal =-13499.092 grad(E)=30.172 E(BOND)=2298.563 E(ANGL)=1832.864 | | E(DIHE)=2898.305 E(IMPR)=323.987 E(VDW )=690.543 E(ELEC)=-21626.996 | | E(HARM)=0.000 E(CDIH)=17.116 E(NCS )=0.000 E(NOE )=66.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.010 E(kin)=49.517 temperature=2.770 | | Etotal =132.333 grad(E)=0.231 E(BOND)=41.585 E(ANGL)=43.607 | | E(DIHE)=10.715 E(IMPR)=28.215 E(VDW )=36.682 E(ELEC)=77.466 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=7.297 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6888.046 E(kin)=6698.776 temperature=374.678 | | Etotal =-13586.821 grad(E)=30.222 E(BOND)=2324.684 E(ANGL)=1844.596 | | E(DIHE)=2907.204 E(IMPR)=319.708 E(VDW )=771.623 E(ELEC)=-21851.715 | | E(HARM)=0.000 E(CDIH)=23.238 E(NCS )=0.000 E(NOE )=73.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6895.698 E(kin)=6700.162 temperature=374.755 | | Etotal =-13595.860 grad(E)=30.067 E(BOND)=2289.153 E(ANGL)=1818.240 | | E(DIHE)=2906.892 E(IMPR)=309.061 E(VDW )=732.770 E(ELEC)=-21739.356 | | E(HARM)=0.000 E(CDIH)=16.692 E(NCS )=0.000 E(NOE )=70.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.999 E(kin)=35.631 temperature=1.993 | | Etotal =39.739 grad(E)=0.161 E(BOND)=36.123 E(ANGL)=22.535 | | E(DIHE)=8.125 E(IMPR)=8.824 E(VDW )=30.837 E(ELEC)=59.749 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=4.645 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6799.071 E(kin)=6724.214 temperature=376.101 | | Etotal =-13523.284 grad(E)=30.146 E(BOND)=2296.211 E(ANGL)=1829.208 | | E(DIHE)=2900.452 E(IMPR)=320.255 E(VDW )=701.099 E(ELEC)=-21655.086 | | E(HARM)=0.000 E(CDIH)=17.010 E(NCS )=0.000 E(NOE )=67.565 | | 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)=150.704 E(kin)=48.468 temperature=2.711 | | Etotal =123.631 grad(E)=0.221 E(BOND)=40.494 E(ANGL)=39.915 | | E(DIHE)=10.791 E(IMPR)=25.658 E(VDW )=39.765 E(ELEC)=88.093 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=6.970 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.00418 -0.00465 0.02564 ang. mom. [amu A/ps] : 74918.93108 -36681.00180 -51462.60079 kin. ener. [Kcal/mol] : 0.24953 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7122.559 E(kin)=6322.121 temperature=353.611 | | Etotal =-13444.680 grad(E)=30.158 E(BOND)=2287.641 E(ANGL)=1895.897 | | E(DIHE)=2907.204 E(IMPR)=447.591 E(VDW )=771.623 E(ELEC)=-21851.715 | | E(HARM)=0.000 E(CDIH)=23.238 E(NCS )=0.000 E(NOE )=73.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7684.446 E(kin)=6324.146 temperature=353.724 | | Etotal =-14008.592 grad(E)=29.042 E(BOND)=2149.029 E(ANGL)=1709.136 | | E(DIHE)=2878.363 E(IMPR)=321.812 E(VDW )=714.352 E(ELEC)=-21861.082 | | E(HARM)=0.000 E(CDIH)=16.493 E(NCS )=0.000 E(NOE )=63.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7511.391 E(kin)=6325.673 temperature=353.809 | | Etotal =-13837.064 grad(E)=29.277 E(BOND)=2210.989 E(ANGL)=1744.966 | | E(DIHE)=2901.083 E(IMPR)=341.886 E(VDW )=702.340 E(ELEC)=-21822.639 | | E(HARM)=0.000 E(CDIH)=18.808 E(NCS )=0.000 E(NOE )=65.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.127 E(kin)=56.714 temperature=3.172 | | Etotal =134.000 grad(E)=0.265 E(BOND)=42.345 E(ANGL)=56.744 | | E(DIHE)=14.458 E(IMPR)=21.835 E(VDW )=52.362 E(ELEC)=31.950 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7826.410 E(kin)=6336.543 temperature=354.417 | | Etotal =-14162.953 grad(E)=28.815 E(BOND)=2134.346 E(ANGL)=1650.132 | | E(DIHE)=2894.192 E(IMPR)=326.181 E(VDW )=650.558 E(ELEC)=-21892.095 | | E(HARM)=0.000 E(CDIH)=16.792 E(NCS )=0.000 E(NOE )=56.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7781.962 E(kin)=6275.725 temperature=351.016 | | Etotal =-14057.687 grad(E)=28.948 E(BOND)=2172.165 E(ANGL)=1696.893 | | E(DIHE)=2894.134 E(IMPR)=319.073 E(VDW )=689.079 E(ELEC)=-21913.081 | | E(HARM)=0.000 E(CDIH)=16.988 E(NCS )=0.000 E(NOE )=67.062 | | 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)=27.348 E(kin)=33.042 temperature=1.848 | | Etotal =34.101 grad(E)=0.168 E(BOND)=35.662 E(ANGL)=31.095 | | E(DIHE)=11.202 E(IMPR)=11.041 E(VDW )=28.453 E(ELEC)=28.595 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=5.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7646.677 E(kin)=6300.699 temperature=352.413 | | Etotal =-13947.375 grad(E)=29.113 E(BOND)=2191.577 E(ANGL)=1720.929 | | E(DIHE)=2897.608 E(IMPR)=330.480 E(VDW )=695.710 E(ELEC)=-21867.860 | | E(HARM)=0.000 E(CDIH)=17.898 E(NCS )=0.000 E(NOE )=66.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.003 E(kin)=52.705 temperature=2.948 | | Etotal =147.404 grad(E)=0.276 E(BOND)=43.695 E(ANGL)=51.683 | | E(DIHE)=13.391 E(IMPR)=20.723 E(VDW )=42.657 E(ELEC)=54.444 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7954.811 E(kin)=6381.885 temperature=356.953 | | Etotal =-14336.695 grad(E)=28.447 E(BOND)=2115.758 E(ANGL)=1668.661 | | E(DIHE)=2863.558 E(IMPR)=306.683 E(VDW )=756.087 E(ELEC)=-22117.842 | | E(HARM)=0.000 E(CDIH)=12.445 E(NCS )=0.000 E(NOE )=57.955 | | 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)=-7858.039 E(kin)=6274.182 temperature=350.929 | | Etotal =-14132.222 grad(E)=28.868 E(BOND)=2171.494 E(ANGL)=1697.447 | | E(DIHE)=2867.814 E(IMPR)=312.452 E(VDW )=767.130 E(ELEC)=-22025.165 | | E(HARM)=0.000 E(CDIH)=14.585 E(NCS )=0.000 E(NOE )=62.021 | | 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)=33.054 E(kin)=43.276 temperature=2.421 | | Etotal =65.436 grad(E)=0.213 E(BOND)=36.591 E(ANGL)=24.645 | | E(DIHE)=9.446 E(IMPR)=10.661 E(VDW )=32.553 E(ELEC)=58.796 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=3.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7717.131 E(kin)=6291.860 temperature=351.918 | | Etotal =-14008.991 grad(E)=29.031 E(BOND)=2184.883 E(ANGL)=1713.102 | | E(DIHE)=2887.677 E(IMPR)=324.470 E(VDW )=719.516 E(ELEC)=-21920.295 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=64.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.606 E(kin)=51.307 temperature=2.870 | | Etotal =153.315 grad(E)=0.282 E(BOND)=42.530 E(ANGL)=45.889 | | E(DIHE)=18.616 E(IMPR)=19.910 E(VDW )=51.960 E(ELEC)=92.883 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=5.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8045.967 E(kin)=6246.134 temperature=349.361 | | Etotal =-14292.101 grad(E)=28.539 E(BOND)=2182.190 E(ANGL)=1664.529 | | E(DIHE)=2909.277 E(IMPR)=294.602 E(VDW )=887.078 E(ELEC)=-22300.745 | | E(HARM)=0.000 E(CDIH)=15.651 E(NCS )=0.000 E(NOE )=55.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7980.414 E(kin)=6265.253 temperature=350.430 | | Etotal =-14245.667 grad(E)=28.706 E(BOND)=2171.413 E(ANGL)=1699.428 | | E(DIHE)=2881.410 E(IMPR)=308.564 E(VDW )=812.415 E(ELEC)=-22196.474 | | E(HARM)=0.000 E(CDIH)=15.878 E(NCS )=0.000 E(NOE )=61.701 | | 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)=33.505 E(kin)=42.183 temperature=2.359 | | Etotal =54.445 grad(E)=0.202 E(BOND)=36.215 E(ANGL)=25.605 | | E(DIHE)=11.906 E(IMPR)=10.543 E(VDW )=38.533 E(ELEC)=78.668 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=8.632 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7782.952 E(kin)=6285.208 temperature=351.546 | | Etotal =-14068.160 grad(E)=28.950 E(BOND)=2181.515 E(ANGL)=1709.683 | | E(DIHE)=2886.110 E(IMPR)=320.494 E(VDW )=742.741 E(ELEC)=-21989.340 | | E(HARM)=0.000 E(CDIH)=16.565 E(NCS )=0.000 E(NOE )=64.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.272 E(kin)=50.516 temperature=2.826 | | Etotal =169.921 grad(E)=0.299 E(BOND)=41.455 E(ANGL)=42.170 | | E(DIHE)=17.399 E(IMPR)=19.301 E(VDW )=63.358 E(ELEC)=149.396 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=6.296 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.02334 -0.03688 0.04416 ang. mom. [amu A/ps] : 290877.16354 107871.09357 -70204.60816 kin. ener. [Kcal/mol] : 1.38160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8305.482 E(kin)=5857.375 temperature=327.616 | | Etotal =-14162.857 grad(E)=28.551 E(BOND)=2145.093 E(ANGL)=1713.029 | | E(DIHE)=2909.277 E(IMPR)=412.443 E(VDW )=887.078 E(ELEC)=-22300.745 | | E(HARM)=0.000 E(CDIH)=15.651 E(NCS )=0.000 E(NOE )=55.317 | | 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 753991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8835.476 E(kin)=5877.723 temperature=328.755 | | Etotal =-14713.199 grad(E)=27.506 E(BOND)=2048.722 E(ANGL)=1546.376 | | E(DIHE)=2880.660 E(IMPR)=281.892 E(VDW )=792.028 E(ELEC)=-22332.343 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=55.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8625.407 E(kin)=5875.076 temperature=328.606 | | Etotal =-14500.483 grad(E)=28.144 E(BOND)=2106.089 E(ANGL)=1623.991 | | E(DIHE)=2902.467 E(IMPR)=307.019 E(VDW )=804.925 E(ELEC)=-22328.244 | | E(HARM)=0.000 E(CDIH)=18.419 E(NCS )=0.000 E(NOE )=64.851 | | 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)=179.614 E(kin)=44.592 temperature=2.494 | | Etotal =161.698 grad(E)=0.266 E(BOND)=44.530 E(ANGL)=38.151 | | E(DIHE)=8.760 E(IMPR)=27.642 E(VDW )=54.498 E(ELEC)=38.319 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=11.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8912.299 E(kin)=5791.858 temperature=323.952 | | Etotal =-14704.157 grad(E)=27.926 E(BOND)=2080.216 E(ANGL)=1553.506 | | E(DIHE)=2883.289 E(IMPR)=325.130 E(VDW )=775.387 E(ELEC)=-22391.122 | | E(HARM)=0.000 E(CDIH)=16.420 E(NCS )=0.000 E(NOE )=53.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8897.959 E(kin)=5819.522 temperature=325.499 | | Etotal =-14717.481 grad(E)=27.793 E(BOND)=2067.732 E(ANGL)=1576.883 | | E(DIHE)=2878.750 E(IMPR)=303.609 E(VDW )=784.229 E(ELEC)=-22409.920 | | E(HARM)=0.000 E(CDIH)=15.749 E(NCS )=0.000 E(NOE )=65.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.235 E(kin)=30.973 temperature=1.732 | | Etotal =31.243 grad(E)=0.192 E(BOND)=36.290 E(ANGL)=32.397 | | E(DIHE)=5.482 E(IMPR)=10.525 E(VDW )=17.441 E(ELEC)=36.311 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=7.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8761.683 E(kin)=5847.299 temperature=327.053 | | Etotal =-14608.982 grad(E)=27.968 E(BOND)=2086.910 E(ANGL)=1600.437 | | E(DIHE)=2890.608 E(IMPR)=305.314 E(VDW )=794.577 E(ELEC)=-22369.082 | | E(HARM)=0.000 E(CDIH)=17.084 E(NCS )=0.000 E(NOE )=65.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.071 E(kin)=47.386 temperature=2.650 | | Etotal =159.164 grad(E)=0.291 E(BOND)=44.920 E(ANGL)=42.512 | | E(DIHE)=13.929 E(IMPR)=20.984 E(VDW )=41.763 E(ELEC)=55.328 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=9.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8985.980 E(kin)=5783.720 temperature=323.497 | | Etotal =-14769.700 grad(E)=28.017 E(BOND)=2090.739 E(ANGL)=1553.711 | | E(DIHE)=2878.648 E(IMPR)=309.041 E(VDW )=940.458 E(ELEC)=-22627.111 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=71.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8942.657 E(kin)=5819.649 temperature=325.506 | | Etotal =-14762.306 grad(E)=27.750 E(BOND)=2068.659 E(ANGL)=1569.067 | | E(DIHE)=2880.399 E(IMPR)=298.124 E(VDW )=886.403 E(ELEC)=-22552.751 | | E(HARM)=0.000 E(CDIH)=17.546 E(NCS )=0.000 E(NOE )=70.248 | | 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)=43.486 E(kin)=32.099 temperature=1.795 | | Etotal =52.770 grad(E)=0.171 E(BOND)=34.015 E(ANGL)=28.408 | | E(DIHE)=4.281 E(IMPR)=18.646 E(VDW )=47.827 E(ELEC)=70.520 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=5.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8822.008 E(kin)=5838.082 temperature=326.537 | | Etotal =-14660.090 grad(E)=27.896 E(BOND)=2080.827 E(ANGL)=1589.980 | | E(DIHE)=2887.205 E(IMPR)=302.917 E(VDW )=825.186 E(ELEC)=-22430.305 | | E(HARM)=0.000 E(CDIH)=17.238 E(NCS )=0.000 E(NOE )=66.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.745 E(kin)=44.836 temperature=2.508 | | Etotal =151.793 grad(E)=0.277 E(BOND)=42.484 E(ANGL)=41.141 | | E(DIHE)=12.594 E(IMPR)=20.517 E(VDW )=61.636 E(ELEC)=105.807 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=8.897 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8931.725 E(kin)=5789.896 temperature=323.842 | | Etotal =-14721.621 grad(E)=28.017 E(BOND)=2071.529 E(ANGL)=1610.425 | | E(DIHE)=2860.297 E(IMPR)=314.523 E(VDW )=901.352 E(ELEC)=-22573.297 | | E(HARM)=0.000 E(CDIH)=19.896 E(NCS )=0.000 E(NOE )=73.656 | | 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)=-8957.180 E(kin)=5804.378 temperature=324.652 | | Etotal =-14761.558 grad(E)=27.758 E(BOND)=2067.750 E(ANGL)=1570.862 | | E(DIHE)=2872.403 E(IMPR)=312.677 E(VDW )=886.476 E(ELEC)=-22553.578 | | E(HARM)=0.000 E(CDIH)=17.686 E(NCS )=0.000 E(NOE )=64.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.580 E(kin)=23.526 temperature=1.316 | | Etotal =39.559 grad(E)=0.131 E(BOND)=24.173 E(ANGL)=31.290 | | E(DIHE)=7.186 E(IMPR)=12.844 E(VDW )=29.281 E(ELEC)=66.974 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=6.310 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8855.801 E(kin)=5829.656 temperature=326.066 | | Etotal =-14685.457 grad(E)=27.861 E(BOND)=2077.557 E(ANGL)=1585.201 | | E(DIHE)=2883.505 E(IMPR)=305.357 E(VDW )=840.508 E(ELEC)=-22461.123 | | E(HARM)=0.000 E(CDIH)=17.350 E(NCS )=0.000 E(NOE )=66.188 | | 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 200 steps ----------------------- | E(kin)+E(total)=164.733 E(kin)=43.117 temperature=2.412 | | Etotal =140.009 grad(E)=0.256 E(BOND)=39.138 E(ANGL)=39.783 | | E(DIHE)=13.151 E(IMPR)=19.360 E(VDW )=61.384 E(ELEC)=111.207 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=8.408 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.00364 -0.01806 0.00803 ang. mom. [amu A/ps] :-196542.88564-216928.11264 196433.01037 kin. ener. [Kcal/mol] : 0.14472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9212.585 E(kin)=5371.134 temperature=300.420 | | Etotal =-14583.719 grad(E)=28.191 E(BOND)=2038.646 E(ANGL)=1657.989 | | E(DIHE)=2860.297 E(IMPR)=437.743 E(VDW )=901.352 E(ELEC)=-22573.297 | | E(HARM)=0.000 E(CDIH)=19.896 E(NCS )=0.000 E(NOE )=73.656 | | 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 757786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9820.553 E(kin)=5386.770 temperature=301.294 | | Etotal =-15207.323 grad(E)=26.889 E(BOND)=1939.763 E(ANGL)=1454.719 | | E(DIHE)=2873.587 E(IMPR)=298.971 E(VDW )=846.417 E(ELEC)=-22709.435 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=72.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9592.958 E(kin)=5437.769 temperature=304.147 | | Etotal =-15030.728 grad(E)=27.268 E(BOND)=1997.770 E(ANGL)=1507.312 | | E(DIHE)=2869.908 E(IMPR)=313.656 E(VDW )=827.136 E(ELEC)=-22633.995 | | E(HARM)=0.000 E(CDIH)=18.608 E(NCS )=0.000 E(NOE )=68.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.895 E(kin)=48.222 temperature=2.697 | | Etotal =152.131 grad(E)=0.290 E(BOND)=37.794 E(ANGL)=46.768 | | E(DIHE)=9.345 E(IMPR)=24.864 E(VDW )=35.836 E(ELEC)=37.795 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9995.059 E(kin)=5437.688 temperature=304.142 | | Etotal =-15432.746 grad(E)=26.555 E(BOND)=1919.215 E(ANGL)=1415.379 | | E(DIHE)=2889.872 E(IMPR)=282.357 E(VDW )=944.274 E(ELEC)=-22955.391 | | E(HARM)=0.000 E(CDIH)=11.626 E(NCS )=0.000 E(NOE )=59.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9895.912 E(kin)=5385.949 temperature=301.249 | | Etotal =-15281.862 grad(E)=26.888 E(BOND)=1960.930 E(ANGL)=1464.721 | | E(DIHE)=2877.288 E(IMPR)=293.985 E(VDW )=907.911 E(ELEC)=-22871.075 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=68.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.218 E(kin)=29.013 temperature=1.623 | | Etotal =63.477 grad(E)=0.209 E(BOND)=27.199 E(ANGL)=20.196 | | E(DIHE)=5.085 E(IMPR)=15.238 E(VDW )=42.388 E(ELEC)=79.010 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9744.435 E(kin)=5411.859 temperature=302.698 | | Etotal =-15156.295 grad(E)=27.078 E(BOND)=1979.350 E(ANGL)=1486.017 | | E(DIHE)=2873.598 E(IMPR)=303.820 E(VDW )=867.523 E(ELEC)=-22752.535 | | E(HARM)=0.000 E(CDIH)=17.252 E(NCS )=0.000 E(NOE )=68.680 | | 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 100 steps ----------------------- | E(kin)+E(total)=202.315 E(kin)=47.486 temperature=2.656 | | Etotal =171.329 grad(E)=0.316 E(BOND)=37.727 E(ANGL)=41.846 | | E(DIHE)=8.379 E(IMPR)=22.846 E(VDW )=56.317 E(ELEC)=133.744 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=3.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10128.790 E(kin)=5364.256 temperature=300.035 | | Etotal =-15493.045 grad(E)=26.417 E(BOND)=1879.444 E(ANGL)=1452.747 | | E(DIHE)=2862.351 E(IMPR)=294.432 E(VDW )=865.587 E(ELEC)=-22915.730 | | E(HARM)=0.000 E(CDIH)=15.113 E(NCS )=0.000 E(NOE )=53.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10044.183 E(kin)=5378.039 temperature=300.806 | | Etotal =-15422.222 grad(E)=26.717 E(BOND)=1942.454 E(ANGL)=1453.757 | | E(DIHE)=2875.695 E(IMPR)=272.820 E(VDW )=939.076 E(ELEC)=-22982.327 | | E(HARM)=0.000 E(CDIH)=15.566 E(NCS )=0.000 E(NOE )=60.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.760 E(kin)=24.665 temperature=1.380 | | Etotal =50.016 grad(E)=0.108 E(BOND)=21.460 E(ANGL)=19.784 | | E(DIHE)=9.344 E(IMPR)=8.497 E(VDW )=64.413 E(ELEC)=39.397 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=3.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9844.351 E(kin)=5400.586 temperature=302.067 | | Etotal =-15244.937 grad(E)=26.958 E(BOND)=1967.052 E(ANGL)=1475.264 | | E(DIHE)=2874.297 E(IMPR)=293.487 E(VDW )=891.374 E(ELEC)=-22829.132 | | E(HARM)=0.000 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=66.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.529 E(kin)=44.274 temperature=2.476 | | Etotal =190.047 grad(E)=0.316 E(BOND)=37.482 E(ANGL)=39.104 | | E(DIHE)=8.769 E(IMPR)=24.199 E(VDW )=68.082 E(ELEC)=155.488 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10145.553 E(kin)=5432.775 temperature=303.868 | | Etotal =-15578.328 grad(E)=26.251 E(BOND)=1882.257 E(ANGL)=1442.632 | | E(DIHE)=2896.070 E(IMPR)=300.033 E(VDW )=975.587 E(ELEC)=-23142.055 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=54.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10146.796 E(kin)=5367.139 temperature=300.196 | | Etotal =-15513.935 grad(E)=26.597 E(BOND)=1928.573 E(ANGL)=1459.588 | | E(DIHE)=2883.811 E(IMPR)=284.827 E(VDW )=899.985 E(ELEC)=-23050.382 | | E(HARM)=0.000 E(CDIH)=16.476 E(NCS )=0.000 E(NOE )=63.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.994 E(kin)=32.664 temperature=1.827 | | Etotal =38.648 grad(E)=0.246 E(BOND)=27.087 E(ANGL)=26.525 | | E(DIHE)=6.326 E(IMPR)=12.782 E(VDW )=36.945 E(ELEC)=42.318 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=9.077 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9919.963 E(kin)=5392.224 temperature=301.599 | | Etotal =-15312.187 grad(E)=26.867 E(BOND)=1957.432 E(ANGL)=1471.345 | | E(DIHE)=2876.675 E(IMPR)=291.322 E(VDW )=893.527 E(ELEC)=-22884.445 | | E(HARM)=0.000 E(CDIH)=16.636 E(NCS )=0.000 E(NOE )=65.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.459 E(kin)=44.121 temperature=2.468 | | Etotal =202.557 grad(E)=0.338 E(BOND)=38.920 E(ANGL)=36.997 | | E(DIHE)=9.200 E(IMPR)=22.228 E(VDW )=61.899 E(ELEC)=166.609 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=6.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.03939 0.02706 -0.00782 ang. mom. [amu A/ps] :-225082.42364 238341.43330 -1621.05145 kin. ener. [Kcal/mol] : 0.84046 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10474.504 E(kin)=4992.067 temperature=279.218 | | Etotal =-15466.571 grad(E)=26.524 E(BOND)=1853.671 E(ANGL)=1486.659 | | E(DIHE)=2896.070 E(IMPR)=396.349 E(VDW )=975.587 E(ELEC)=-23142.055 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=54.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10972.394 E(kin)=4977.615 temperature=278.409 | | Etotal =-15950.009 grad(E)=25.476 E(BOND)=1774.387 E(ANGL)=1390.422 | | E(DIHE)=2867.446 E(IMPR)=260.940 E(VDW )=836.514 E(ELEC)=-23164.381 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=69.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10804.848 E(kin)=4976.966 temperature=278.373 | | Etotal =-15781.814 grad(E)=25.861 E(BOND)=1847.072 E(ANGL)=1391.782 | | E(DIHE)=2883.421 E(IMPR)=288.980 E(VDW )=908.951 E(ELEC)=-23184.067 | | E(HARM)=0.000 E(CDIH)=15.221 E(NCS )=0.000 E(NOE )=66.826 | | 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)=142.787 E(kin)=43.656 temperature=2.442 | | Etotal =111.751 grad(E)=0.221 E(BOND)=32.613 E(ANGL)=31.556 | | E(DIHE)=6.959 E(IMPR)=19.689 E(VDW )=47.341 E(ELEC)=30.320 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=5.802 | | 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 764579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11138.703 E(kin)=4937.595 temperature=276.171 | | Etotal =-16076.298 grad(E)=25.329 E(BOND)=1812.415 E(ANGL)=1313.232 | | E(DIHE)=2862.777 E(IMPR)=279.948 E(VDW )=906.136 E(ELEC)=-23318.003 | | E(HARM)=0.000 E(CDIH)=15.732 E(NCS )=0.000 E(NOE )=51.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11065.640 E(kin)=4936.526 temperature=276.111 | | Etotal =-16002.166 grad(E)=25.535 E(BOND)=1816.195 E(ANGL)=1343.470 | | E(DIHE)=2863.605 E(IMPR)=270.347 E(VDW )=937.177 E(ELEC)=-23311.377 | | E(HARM)=0.000 E(CDIH)=17.622 E(NCS )=0.000 E(NOE )=60.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.920 E(kin)=35.128 temperature=1.965 | | Etotal =43.863 grad(E)=0.243 E(BOND)=21.781 E(ANGL)=23.678 | | E(DIHE)=8.143 E(IMPR)=6.857 E(VDW )=71.670 E(ELEC)=74.699 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10935.244 E(kin)=4956.746 temperature=277.242 | | Etotal =-15891.990 grad(E)=25.698 E(BOND)=1831.634 E(ANGL)=1367.626 | | E(DIHE)=2873.513 E(IMPR)=279.663 E(VDW )=923.064 E(ELEC)=-23247.722 | | E(HARM)=0.000 E(CDIH)=16.422 E(NCS )=0.000 E(NOE )=63.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.550 E(kin)=44.483 temperature=2.488 | | Etotal =139.086 grad(E)=0.284 E(BOND)=31.739 E(ANGL)=36.902 | | E(DIHE)=12.471 E(IMPR)=17.439 E(VDW )=62.354 E(ELEC)=85.449 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11191.793 E(kin)=4914.130 temperature=274.859 | | Etotal =-16105.924 grad(E)=25.118 E(BOND)=1802.999 E(ANGL)=1313.621 | | E(DIHE)=2864.072 E(IMPR)=280.444 E(VDW )=980.782 E(ELEC)=-23436.189 | | E(HARM)=0.000 E(CDIH)=12.441 E(NCS )=0.000 E(NOE )=75.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11154.845 E(kin)=4921.834 temperature=275.289 | | Etotal =-16076.679 grad(E)=25.397 E(BOND)=1811.811 E(ANGL)=1335.276 | | E(DIHE)=2868.890 E(IMPR)=266.318 E(VDW )=986.857 E(ELEC)=-23429.795 | | E(HARM)=0.000 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=68.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.768 E(kin)=32.758 temperature=1.832 | | Etotal =39.504 grad(E)=0.251 E(BOND)=18.710 E(ANGL)=25.554 | | E(DIHE)=8.348 E(IMPR)=7.137 E(VDW )=40.862 E(ELEC)=52.373 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=6.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11008.444 E(kin)=4945.109 temperature=276.591 | | Etotal =-15953.553 grad(E)=25.598 E(BOND)=1825.026 E(ANGL)=1356.843 | | E(DIHE)=2871.972 E(IMPR)=275.215 E(VDW )=944.328 E(ELEC)=-23308.413 | | E(HARM)=0.000 E(CDIH)=16.064 E(NCS )=0.000 E(NOE )=65.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.369 E(kin)=44.133 temperature=2.468 | | Etotal =144.903 grad(E)=0.308 E(BOND)=29.590 E(ANGL)=36.852 | | E(DIHE)=11.475 E(IMPR)=16.103 E(VDW )=63.663 E(ELEC)=114.668 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=7.131 | | 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 766539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11252.938 E(kin)=4931.671 temperature=275.840 | | Etotal =-16184.609 grad(E)=25.301 E(BOND)=1804.086 E(ANGL)=1327.737 | | E(DIHE)=2877.109 E(IMPR)=270.524 E(VDW )=1093.090 E(ELEC)=-23633.693 | | E(HARM)=0.000 E(CDIH)=15.570 E(NCS )=0.000 E(NOE )=60.966 | | 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)=-11219.996 E(kin)=4925.244 temperature=275.480 | | Etotal =-16145.240 grad(E)=25.294 E(BOND)=1807.147 E(ANGL)=1325.943 | | E(DIHE)=2869.132 E(IMPR)=269.747 E(VDW )=1042.859 E(ELEC)=-23541.947 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=66.274 | | 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)=18.970 E(kin)=26.903 temperature=1.505 | | Etotal =32.357 grad(E)=0.246 E(BOND)=17.365 E(ANGL)=25.776 | | E(DIHE)=5.736 E(IMPR)=9.853 E(VDW )=21.121 E(ELEC)=52.390 | | E(HARM)=0.000 E(CDIH)=2.753 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 200 steps ----------------------------- | E(kin)+E(total)=-11061.332 E(kin)=4940.142 temperature=276.314 | | Etotal =-16001.475 grad(E)=25.522 E(BOND)=1820.556 E(ANGL)=1349.118 | | E(DIHE)=2871.262 E(IMPR)=273.848 E(VDW )=968.961 E(ELEC)=-23366.797 | | E(HARM)=0.000 E(CDIH)=15.950 E(NCS )=0.000 E(NOE )=65.627 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.662 E(kin)=41.421 temperature=2.317 | | Etotal =151.323 grad(E)=0.322 E(BOND)=28.143 E(ANGL)=36.928 | | E(DIHE)=10.416 E(IMPR)=14.979 E(VDW )=70.509 E(ELEC)=144.131 | | E(HARM)=0.000 E(CDIH)=3.051 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.03161 -0.01203 -0.00818 ang. mom. [amu A/ps] : 97490.44226 -98633.31391 -57164.14218 kin. ener. [Kcal/mol] : 0.43393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11711.382 E(kin)=4375.160 temperature=244.713 | | Etotal =-16086.541 grad(E)=25.624 E(BOND)=1777.576 E(ANGL)=1366.801 | | E(DIHE)=2877.109 E(IMPR)=356.039 E(VDW )=1093.090 E(ELEC)=-23633.693 | | E(HARM)=0.000 E(CDIH)=15.570 E(NCS )=0.000 E(NOE )=60.966 | | 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 769025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12091.223 E(kin)=4547.906 temperature=254.375 | | Etotal =-16639.128 grad(E)=24.571 E(BOND)=1714.155 E(ANGL)=1254.080 | | E(DIHE)=2870.570 E(IMPR)=249.916 E(VDW )=1149.402 E(ELEC)=-23955.428 | | E(HARM)=0.000 E(CDIH)=17.370 E(NCS )=0.000 E(NOE )=60.805 | | 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)=-11926.018 E(kin)=4519.114 temperature=252.764 | | Etotal =-16445.132 grad(E)=24.888 E(BOND)=1742.087 E(ANGL)=1287.398 | | E(DIHE)=2874.114 E(IMPR)=267.124 E(VDW )=1127.128 E(ELEC)=-23822.588 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=64.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.943 E(kin)=39.893 temperature=2.231 | | Etotal =120.795 grad(E)=0.227 E(BOND)=41.378 E(ANGL)=32.868 | | E(DIHE)=4.282 E(IMPR)=16.942 E(VDW )=42.199 E(ELEC)=116.578 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12213.129 E(kin)=4511.989 temperature=252.366 | | Etotal =-16725.118 grad(E)=24.625 E(BOND)=1667.268 E(ANGL)=1281.997 | | E(DIHE)=2870.290 E(IMPR)=251.370 E(VDW )=1086.656 E(ELEC)=-23959.716 | | E(HARM)=0.000 E(CDIH)=17.312 E(NCS )=0.000 E(NOE )=59.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12156.917 E(kin)=4484.978 temperature=250.855 | | Etotal =-16641.895 grad(E)=24.560 E(BOND)=1713.503 E(ANGL)=1251.255 | | E(DIHE)=2867.664 E(IMPR)=253.613 E(VDW )=1121.447 E(ELEC)=-23930.506 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=67.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.489 E(kin)=36.770 temperature=2.057 | | Etotal =46.707 grad(E)=0.215 E(BOND)=36.772 E(ANGL)=21.929 | | E(DIHE)=3.674 E(IMPR)=7.279 E(VDW )=15.852 E(ELEC)=42.455 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=3.207 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12041.468 E(kin)=4502.046 temperature=251.810 | | Etotal =-16543.513 grad(E)=24.724 E(BOND)=1727.795 E(ANGL)=1269.326 | | E(DIHE)=2870.889 E(IMPR)=260.368 E(VDW )=1124.287 E(ELEC)=-23876.547 | | E(HARM)=0.000 E(CDIH)=14.273 E(NCS )=0.000 E(NOE )=66.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.149 E(kin)=41.989 temperature=2.349 | | Etotal =134.408 grad(E)=0.275 E(BOND)=41.670 E(ANGL)=33.274 | | E(DIHE)=5.130 E(IMPR)=14.685 E(VDW )=32.001 E(ELEC)=102.995 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=4.956 | | 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 771888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12187.829 E(kin)=4504.761 temperature=251.962 | | Etotal =-16692.590 grad(E)=24.496 E(BOND)=1648.323 E(ANGL)=1244.591 | | E(DIHE)=2865.334 E(IMPR)=262.954 E(VDW )=1112.038 E(ELEC)=-23918.649 | | E(HARM)=0.000 E(CDIH)=19.512 E(NCS )=0.000 E(NOE )=73.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12204.388 E(kin)=4465.975 temperature=249.792 | | Etotal =-16670.363 grad(E)=24.486 E(BOND)=1705.568 E(ANGL)=1243.482 | | E(DIHE)=2873.711 E(IMPR)=249.438 E(VDW )=1109.286 E(ELEC)=-23931.273 | | E(HARM)=0.000 E(CDIH)=17.147 E(NCS )=0.000 E(NOE )=62.278 | | 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)=26.648 E(kin)=30.517 temperature=1.707 | | Etotal =37.263 grad(E)=0.158 E(BOND)=31.388 E(ANGL)=20.950 | | E(DIHE)=3.903 E(IMPR)=12.422 E(VDW )=19.299 E(ELEC)=35.259 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=6.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12095.774 E(kin)=4490.022 temperature=251.137 | | Etotal =-16585.797 grad(E)=24.645 E(BOND)=1720.386 E(ANGL)=1260.712 | | E(DIHE)=2871.830 E(IMPR)=256.725 E(VDW )=1119.287 E(ELEC)=-23894.789 | | E(HARM)=0.000 E(CDIH)=15.231 E(NCS )=0.000 E(NOE )=64.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.108 E(kin)=42.130 temperature=2.356 | | Etotal =126.816 grad(E)=0.267 E(BOND)=39.947 E(ANGL)=32.138 | | E(DIHE)=4.939 E(IMPR)=14.891 E(VDW )=29.272 E(ELEC)=90.288 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=5.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12280.957 E(kin)=4440.269 temperature=248.354 | | Etotal =-16721.226 grad(E)=24.224 E(BOND)=1667.114 E(ANGL)=1243.712 | | E(DIHE)=2865.035 E(IMPR)=253.683 E(VDW )=1273.032 E(ELEC)=-24098.656 | | E(HARM)=0.000 E(CDIH)=13.924 E(NCS )=0.000 E(NOE )=60.930 | | 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)=-12252.888 E(kin)=4479.216 temperature=250.533 | | Etotal =-16732.105 grad(E)=24.395 E(BOND)=1700.290 E(ANGL)=1232.923 | | E(DIHE)=2871.158 E(IMPR)=254.650 E(VDW )=1151.472 E(ELEC)=-24028.654 | | E(HARM)=0.000 E(CDIH)=16.308 E(NCS )=0.000 E(NOE )=69.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.748 E(kin)=35.948 temperature=2.011 | | Etotal =54.274 grad(E)=0.257 E(BOND)=25.667 E(ANGL)=24.004 | | E(DIHE)=8.525 E(IMPR)=7.381 E(VDW )=55.774 E(ELEC)=64.454 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=4.168 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12135.053 E(kin)=4487.321 temperature=250.986 | | Etotal =-16622.374 grad(E)=24.582 E(BOND)=1715.362 E(ANGL)=1253.764 | | E(DIHE)=2871.662 E(IMPR)=256.206 E(VDW )=1127.333 E(ELEC)=-23928.255 | | E(HARM)=0.000 E(CDIH)=15.500 E(NCS )=0.000 E(NOE )=66.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.049 E(kin)=40.941 temperature=2.290 | | Etotal =129.660 grad(E)=0.286 E(BOND)=37.911 E(ANGL)=32.611 | | E(DIHE)=6.045 E(IMPR)=13.444 E(VDW )=40.181 E(ELEC)=102.530 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.02913 0.01492 0.04152 ang. mom. [amu A/ps] : 48836.59988 227431.75475 -2979.64338 kin. ener. [Kcal/mol] : 1.00185 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12590.359 E(kin)=4036.817 temperature=225.788 | | Etotal =-16627.176 grad(E)=24.723 E(BOND)=1641.118 E(ANGL)=1282.337 | | E(DIHE)=2865.035 E(IMPR)=335.104 E(VDW )=1273.032 E(ELEC)=-24098.656 | | E(HARM)=0.000 E(CDIH)=13.924 E(NCS )=0.000 E(NOE )=60.930 | | 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 778266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13143.920 E(kin)=4073.675 temperature=227.850 | | Etotal =-17217.595 grad(E)=23.348 E(BOND)=1556.529 E(ANGL)=1150.999 | | E(DIHE)=2878.997 E(IMPR)=240.818 E(VDW )=1107.648 E(ELEC)=-24239.820 | | E(HARM)=0.000 E(CDIH)=19.972 E(NCS )=0.000 E(NOE )=67.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12937.395 E(kin)=4090.770 temperature=228.806 | | Etotal =-17028.165 grad(E)=23.877 E(BOND)=1636.747 E(ANGL)=1178.054 | | E(DIHE)=2880.703 E(IMPR)=246.589 E(VDW )=1100.387 E(ELEC)=-24152.899 | | E(HARM)=0.000 E(CDIH)=14.401 E(NCS )=0.000 E(NOE )=67.851 | | 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)=173.918 E(kin)=40.896 temperature=2.287 | | Etotal =146.793 grad(E)=0.314 E(BOND)=37.356 E(ANGL)=34.649 | | E(DIHE)=7.312 E(IMPR)=15.954 E(VDW )=79.765 E(ELEC)=33.572 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=5.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13225.800 E(kin)=4038.185 temperature=225.865 | | Etotal =-17263.985 grad(E)=23.570 E(BOND)=1606.377 E(ANGL)=1149.363 | | E(DIHE)=2876.187 E(IMPR)=232.223 E(VDW )=1165.052 E(ELEC)=-24360.662 | | E(HARM)=0.000 E(CDIH)=13.874 E(NCS )=0.000 E(NOE )=53.602 | | 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)=-13190.329 E(kin)=4032.529 temperature=225.549 | | Etotal =-17222.858 grad(E)=23.534 E(BOND)=1620.542 E(ANGL)=1136.533 | | E(DIHE)=2881.432 E(IMPR)=238.789 E(VDW )=1169.701 E(ELEC)=-24347.245 | | E(HARM)=0.000 E(CDIH)=15.901 E(NCS )=0.000 E(NOE )=61.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.868 E(kin)=19.644 temperature=1.099 | | Etotal =29.861 grad(E)=0.107 E(BOND)=26.069 E(ANGL)=19.128 | | E(DIHE)=7.330 E(IMPR)=8.596 E(VDW )=21.201 E(ELEC)=24.084 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=6.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13063.862 E(kin)=4061.650 temperature=227.177 | | Etotal =-17125.512 grad(E)=23.705 E(BOND)=1628.645 E(ANGL)=1157.294 | | E(DIHE)=2881.068 E(IMPR)=242.689 E(VDW )=1135.044 E(ELEC)=-24250.072 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=64.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.207 E(kin)=43.326 temperature=2.423 | | Etotal =143.862 grad(E)=0.291 E(BOND)=33.214 E(ANGL)=34.846 | | E(DIHE)=7.330 E(IMPR)=13.395 E(VDW )=67.875 E(ELEC)=101.470 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=7.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13273.951 E(kin)=4066.195 temperature=227.432 | | Etotal =-17340.146 grad(E)=23.249 E(BOND)=1588.647 E(ANGL)=1151.171 | | E(DIHE)=2876.233 E(IMPR)=235.084 E(VDW )=1261.507 E(ELEC)=-24528.627 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=59.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13254.849 E(kin)=4028.989 temperature=225.351 | | Etotal =-17283.837 grad(E)=23.436 E(BOND)=1608.722 E(ANGL)=1126.790 | | E(DIHE)=2875.473 E(IMPR)=234.355 E(VDW )=1242.270 E(ELEC)=-24453.458 | | E(HARM)=0.000 E(CDIH)=14.178 E(NCS )=0.000 E(NOE )=67.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.304 E(kin)=21.719 temperature=1.215 | | Etotal =22.510 grad(E)=0.136 E(BOND)=25.660 E(ANGL)=20.328 | | E(DIHE)=5.335 E(IMPR)=9.647 E(VDW )=24.588 E(ELEC)=39.754 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=5.905 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13127.524 E(kin)=4050.763 temperature=226.568 | | Etotal =-17178.287 grad(E)=23.615 E(BOND)=1622.004 E(ANGL)=1147.126 | | E(DIHE)=2879.203 E(IMPR)=239.911 E(VDW )=1170.786 E(ELEC)=-24317.867 | | E(HARM)=0.000 E(CDIH)=14.826 E(NCS )=0.000 E(NOE )=65.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.481 E(kin)=40.568 temperature=2.269 | | Etotal =139.774 grad(E)=0.281 E(BOND)=32.298 E(ANGL)=33.971 | | E(DIHE)=7.229 E(IMPR)=12.887 E(VDW )=76.341 E(ELEC)=128.776 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=6.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13336.188 E(kin)=4063.567 temperature=227.285 | | Etotal =-17399.755 grad(E)=23.317 E(BOND)=1587.154 E(ANGL)=1100.476 | | E(DIHE)=2888.034 E(IMPR)=239.074 E(VDW )=1241.128 E(ELEC)=-24530.611 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=59.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13319.135 E(kin)=4030.275 temperature=225.423 | | Etotal =-17349.410 grad(E)=23.360 E(BOND)=1609.561 E(ANGL)=1131.292 | | E(DIHE)=2881.611 E(IMPR)=241.416 E(VDW )=1215.622 E(ELEC)=-24506.853 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=64.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.673 E(kin)=28.615 temperature=1.600 | | Etotal =29.943 grad(E)=0.205 E(BOND)=27.824 E(ANGL)=20.596 | | E(DIHE)=5.287 E(IMPR)=10.285 E(VDW )=22.811 E(ELEC)=24.990 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=5.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13175.427 E(kin)=4045.641 temperature=226.282 | | Etotal =-17221.068 grad(E)=23.552 E(BOND)=1618.893 E(ANGL)=1143.167 | | E(DIHE)=2879.805 E(IMPR)=240.287 E(VDW )=1181.995 E(ELEC)=-24365.114 | | E(HARM)=0.000 E(CDIH)=14.523 E(NCS )=0.000 E(NOE )=65.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.562 E(kin)=38.958 temperature=2.179 | | Etotal =142.714 grad(E)=0.286 E(BOND)=31.700 E(ANGL)=31.915 | | E(DIHE)=6.876 E(IMPR)=12.305 E(VDW )=69.842 E(ELEC)=138.889 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=6.630 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.02637 0.01605 -0.00098 ang. mom. [amu A/ps] : 117172.14507 30432.29122-199825.06459 kin. ener. [Kcal/mol] : 0.34190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13779.472 E(kin)=3589.592 temperature=200.774 | | Etotal =-17369.064 grad(E)=23.452 E(BOND)=1565.103 E(ANGL)=1133.716 | | E(DIHE)=2888.034 E(IMPR)=258.577 E(VDW )=1241.128 E(ELEC)=-24530.611 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=59.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14230.900 E(kin)=3606.789 temperature=201.736 | | Etotal =-17837.689 grad(E)=22.350 E(BOND)=1480.849 E(ANGL)=1041.621 | | E(DIHE)=2871.018 E(IMPR)=207.098 E(VDW )=1329.872 E(ELEC)=-24834.845 | | E(HARM)=0.000 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=53.025 | | 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)=-14060.538 E(kin)=3630.730 temperature=203.075 | | Etotal =-17691.268 grad(E)=22.885 E(BOND)=1557.242 E(ANGL)=1052.864 | | E(DIHE)=2878.752 E(IMPR)=217.496 E(VDW )=1244.045 E(ELEC)=-24720.092 | | E(HARM)=0.000 E(CDIH)=14.060 E(NCS )=0.000 E(NOE )=64.365 | | 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)=148.500 E(kin)=37.513 temperature=2.098 | | Etotal =127.998 grad(E)=0.287 E(BOND)=34.034 E(ANGL)=28.550 | | E(DIHE)=5.130 E(IMPR)=9.770 E(VDW )=48.424 E(ELEC)=104.027 | | E(HARM)=0.000 E(CDIH)=2.120 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 782927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14345.797 E(kin)=3538.065 temperature=197.892 | | Etotal =-17883.862 grad(E)=22.528 E(BOND)=1487.248 E(ANGL)=1032.377 | | E(DIHE)=2855.017 E(IMPR)=210.722 E(VDW )=1333.231 E(ELEC)=-24871.001 | | E(HARM)=0.000 E(CDIH)=12.284 E(NCS )=0.000 E(NOE )=56.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14290.934 E(kin)=3588.687 temperature=200.723 | | Etotal =-17879.621 grad(E)=22.538 E(BOND)=1537.169 E(ANGL)=1019.436 | | E(DIHE)=2869.178 E(IMPR)=211.225 E(VDW )=1302.819 E(ELEC)=-24895.545 | | E(HARM)=0.000 E(CDIH)=13.234 E(NCS )=0.000 E(NOE )=62.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.019 E(kin)=23.476 temperature=1.313 | | Etotal =46.418 grad(E)=0.122 E(BOND)=22.367 E(ANGL)=23.612 | | E(DIHE)=8.114 E(IMPR)=9.699 E(VDW )=19.041 E(ELEC)=23.669 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=5.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14175.736 E(kin)=3609.708 temperature=201.899 | | Etotal =-17785.444 grad(E)=22.712 E(BOND)=1547.206 E(ANGL)=1036.150 | | E(DIHE)=2873.965 E(IMPR)=214.361 E(VDW )=1273.432 E(ELEC)=-24807.819 | | E(HARM)=0.000 E(CDIH)=13.647 E(NCS )=0.000 E(NOE )=63.614 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.951 E(kin)=37.697 temperature=2.108 | | Etotal =134.678 grad(E)=0.280 E(BOND)=30.496 E(ANGL)=31.075 | | E(DIHE)=8.306 E(IMPR)=10.227 E(VDW )=47.089 E(ELEC)=115.702 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14349.021 E(kin)=3579.655 temperature=200.218 | | Etotal =-17928.676 grad(E)=22.498 E(BOND)=1471.632 E(ANGL)=1031.857 | | E(DIHE)=2867.949 E(IMPR)=217.109 E(VDW )=1258.734 E(ELEC)=-24867.007 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=70.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14370.623 E(kin)=3577.295 temperature=200.086 | | Etotal =-17947.918 grad(E)=22.384 E(BOND)=1519.355 E(ANGL)=1017.129 | | E(DIHE)=2862.212 E(IMPR)=210.407 E(VDW )=1272.022 E(ELEC)=-24905.063 | | E(HARM)=0.000 E(CDIH)=13.377 E(NCS )=0.000 E(NOE )=62.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.583 E(kin)=27.640 temperature=1.546 | | Etotal =35.473 grad(E)=0.129 E(BOND)=22.785 E(ANGL)=17.133 | | E(DIHE)=7.333 E(IMPR)=9.127 E(VDW )=28.323 E(ELEC)=25.262 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=3.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14240.698 E(kin)=3598.904 temperature=201.295 | | Etotal =-17839.602 grad(E)=22.603 E(BOND)=1537.922 E(ANGL)=1029.809 | | E(DIHE)=2870.047 E(IMPR)=213.043 E(VDW )=1272.962 E(ELEC)=-24840.234 | | E(HARM)=0.000 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=63.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.804 E(kin)=37.888 temperature=2.119 | | Etotal =135.565 grad(E)=0.286 E(BOND)=31.072 E(ANGL)=28.671 | | E(DIHE)=9.727 E(IMPR)=10.049 E(VDW )=41.786 E(ELEC)=106.013 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=5.666 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14442.433 E(kin)=3578.688 temperature=200.164 | | Etotal =-18021.121 grad(E)=22.386 E(BOND)=1508.624 E(ANGL)=1018.490 | | E(DIHE)=2863.408 E(IMPR)=200.873 E(VDW )=1327.502 E(ELEC)=-25007.355 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=59.481 | | 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)=-14400.900 E(kin)=3587.299 temperature=200.646 | | Etotal =-17988.199 grad(E)=22.351 E(BOND)=1521.179 E(ANGL)=1020.667 | | E(DIHE)=2872.935 E(IMPR)=205.367 E(VDW )=1288.401 E(ELEC)=-24969.896 | | E(HARM)=0.000 E(CDIH)=12.227 E(NCS )=0.000 E(NOE )=60.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.064 E(kin)=14.648 temperature=0.819 | | Etotal =27.126 grad(E)=0.105 E(BOND)=24.493 E(ANGL)=17.318 | | E(DIHE)=4.505 E(IMPR)=8.471 E(VDW )=21.764 E(ELEC)=43.983 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14280.749 E(kin)=3596.003 temperature=201.133 | | Etotal =-17876.752 grad(E)=22.540 E(BOND)=1533.737 E(ANGL)=1027.524 | | E(DIHE)=2870.769 E(IMPR)=211.124 E(VDW )=1276.822 E(ELEC)=-24872.649 | | E(HARM)=0.000 E(CDIH)=13.225 E(NCS )=0.000 E(NOE )=62.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.355 E(kin)=33.993 temperature=1.901 | | Etotal =134.564 grad(E)=0.276 E(BOND)=30.440 E(ANGL)=26.593 | | E(DIHE)=8.809 E(IMPR)=10.233 E(VDW )=38.375 E(ELEC)=109.841 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00433 0.02530 0.00620 ang. mom. [amu A/ps] : 140372.85909-214250.78435-127041.21463 kin. ener. [Kcal/mol] : 0.24987 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14794.667 E(kin)=3204.047 temperature=179.210 | | Etotal =-17998.714 grad(E)=22.450 E(BOND)=1488.310 E(ANGL)=1051.659 | | E(DIHE)=2863.408 E(IMPR)=210.426 E(VDW )=1327.502 E(ELEC)=-25007.355 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=59.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15291.479 E(kin)=3158.730 temperature=176.675 | | Etotal =-18450.209 grad(E)=21.415 E(BOND)=1445.572 E(ANGL)=917.337 | | E(DIHE)=2865.013 E(IMPR)=199.232 E(VDW )=1305.246 E(ELEC)=-25265.306 | | E(HARM)=0.000 E(CDIH)=14.695 E(NCS )=0.000 E(NOE )=68.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15128.535 E(kin)=3188.680 temperature=178.350 | | Etotal =-18317.215 grad(E)=21.652 E(BOND)=1464.003 E(ANGL)=958.645 | | E(DIHE)=2869.541 E(IMPR)=193.034 E(VDW )=1288.070 E(ELEC)=-25163.303 | | E(HARM)=0.000 E(CDIH)=12.588 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.176 E(kin)=41.481 temperature=2.320 | | Etotal =110.907 grad(E)=0.274 E(BOND)=29.221 E(ANGL)=26.745 | | E(DIHE)=4.667 E(IMPR)=7.780 E(VDW )=20.755 E(ELEC)=72.720 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=3.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15480.965 E(kin)=3148.659 temperature=176.112 | | Etotal =-18629.624 grad(E)=20.869 E(BOND)=1421.413 E(ANGL)=910.387 | | E(DIHE)=2860.217 E(IMPR)=189.530 E(VDW )=1424.456 E(ELEC)=-25509.690 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=58.172 | | 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)=-15394.631 E(kin)=3151.452 temperature=176.268 | | Etotal =-18546.083 grad(E)=21.183 E(BOND)=1436.720 E(ANGL)=910.906 | | E(DIHE)=2858.659 E(IMPR)=190.832 E(VDW )=1374.828 E(ELEC)=-25395.122 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=63.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.047 E(kin)=16.416 temperature=0.918 | | Etotal =59.365 grad(E)=0.176 E(BOND)=23.434 E(ANGL)=13.325 | | E(DIHE)=7.231 E(IMPR)=6.189 E(VDW )=39.622 E(ELEC)=79.292 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=5.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15261.583 E(kin)=3170.066 temperature=177.309 | | Etotal =-18431.649 grad(E)=21.417 E(BOND)=1450.362 E(ANGL)=934.775 | | E(DIHE)=2864.100 E(IMPR)=191.933 E(VDW )=1331.449 E(ELEC)=-25279.213 | | E(HARM)=0.000 E(CDIH)=13.318 E(NCS )=0.000 E(NOE )=61.627 | | 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 100 steps ----------------------- | E(kin)+E(total)=173.328 E(kin)=36.627 temperature=2.049 | | Etotal =144.939 grad(E)=0.329 E(BOND)=29.793 E(ANGL)=31.878 | | E(DIHE)=8.163 E(IMPR)=7.116 E(VDW )=53.685 E(ELEC)=138.646 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=4.864 | | 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 790336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15525.007 E(kin)=3137.925 temperature=175.511 | | Etotal =-18662.931 grad(E)=21.035 E(BOND)=1397.256 E(ANGL)=914.350 | | E(DIHE)=2851.756 E(IMPR)=183.253 E(VDW )=1467.071 E(ELEC)=-25544.208 | | E(HARM)=0.000 E(CDIH)=13.221 E(NCS )=0.000 E(NOE )=54.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15499.291 E(kin)=3134.454 temperature=175.317 | | Etotal =-18633.745 grad(E)=21.000 E(BOND)=1425.820 E(ANGL)=910.555 | | E(DIHE)=2859.657 E(IMPR)=188.609 E(VDW )=1456.976 E(ELEC)=-25554.106 | | E(HARM)=0.000 E(CDIH)=13.963 E(NCS )=0.000 E(NOE )=64.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.670 E(kin)=13.937 temperature=0.780 | | Etotal =17.731 grad(E)=0.111 E(BOND)=19.543 E(ANGL)=16.056 | | E(DIHE)=6.154 E(IMPR)=6.045 E(VDW )=19.277 E(ELEC)=26.456 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15340.819 E(kin)=3158.195 temperature=176.645 | | Etotal =-18499.014 grad(E)=21.278 E(BOND)=1442.181 E(ANGL)=926.702 | | E(DIHE)=2862.619 E(IMPR)=190.825 E(VDW )=1373.291 E(ELEC)=-25370.844 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=62.678 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.583 E(kin)=35.227 temperature=1.970 | | Etotal =152.269 grad(E)=0.339 E(BOND)=29.204 E(ANGL)=29.895 | | E(DIHE)=7.838 E(IMPR)=6.956 E(VDW )=74.477 E(ELEC)=172.745 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=5.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15454.405 E(kin)=3096.428 temperature=173.190 | | Etotal =-18550.833 grad(E)=21.207 E(BOND)=1418.010 E(ANGL)=915.664 | | E(DIHE)=2863.525 E(IMPR)=195.363 E(VDW )=1416.927 E(ELEC)=-25437.369 | | E(HARM)=0.000 E(CDIH)=16.528 E(NCS )=0.000 E(NOE )=60.520 | | 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)=-15501.310 E(kin)=3119.032 temperature=174.455 | | Etotal =-18620.342 grad(E)=21.007 E(BOND)=1428.140 E(ANGL)=910.273 | | E(DIHE)=2860.737 E(IMPR)=187.902 E(VDW )=1470.699 E(ELEC)=-25548.349 | | E(HARM)=0.000 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=55.697 | | 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)=24.516 E(kin)=14.873 temperature=0.832 | | Etotal =31.603 grad(E)=0.138 E(BOND)=15.864 E(ANGL)=15.729 | | E(DIHE)=6.469 E(IMPR)=8.485 E(VDW )=28.439 E(ELEC)=50.453 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=2.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15380.942 E(kin)=3148.404 temperature=176.097 | | Etotal =-18529.346 grad(E)=21.211 E(BOND)=1438.671 E(ANGL)=922.595 | | E(DIHE)=2862.148 E(IMPR)=190.094 E(VDW )=1397.643 E(ELEC)=-25415.220 | | E(HARM)=0.000 E(CDIH)=13.790 E(NCS )=0.000 E(NOE )=60.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.573 E(kin)=35.687 temperature=1.996 | | Etotal =142.826 grad(E)=0.324 E(BOND)=27.195 E(ANGL)=27.978 | | E(DIHE)=7.563 E(IMPR)=7.476 E(VDW )=78.367 E(ELEC)=170.073 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=5.607 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.02414 0.02997 -0.00145 ang. mom. [amu A/ps] : 98014.83539 -28710.89433 -89835.63898 kin. ener. [Kcal/mol] : 0.53149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15878.754 E(kin)=2645.600 temperature=147.974 | | Etotal =-18524.353 grad(E)=21.329 E(BOND)=1407.137 E(ANGL)=946.548 | | E(DIHE)=2863.525 E(IMPR)=201.832 E(VDW )=1416.927 E(ELEC)=-25437.369 | | E(HARM)=0.000 E(CDIH)=16.528 E(NCS )=0.000 E(NOE )=60.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16368.423 E(kin)=2679.744 temperature=149.884 | | Etotal =-19048.166 grad(E)=19.796 E(BOND)=1288.433 E(ANGL)=842.984 | | E(DIHE)=2874.822 E(IMPR)=177.185 E(VDW )=1372.249 E(ELEC)=-25671.673 | | E(HARM)=0.000 E(CDIH)=8.887 E(NCS )=0.000 E(NOE )=58.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16170.759 E(kin)=2741.697 temperature=153.349 | | Etotal =-18912.456 grad(E)=19.983 E(BOND)=1358.806 E(ANGL)=854.148 | | E(DIHE)=2867.864 E(IMPR)=180.430 E(VDW )=1389.872 E(ELEC)=-25635.905 | | E(HARM)=0.000 E(CDIH)=13.028 E(NCS )=0.000 E(NOE )=59.301 | | 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 50 steps ----------------------- | E(kin)+E(total)=152.083 E(kin)=36.707 temperature=2.053 | | Etotal =133.803 grad(E)=0.392 E(BOND)=29.989 E(ANGL)=36.476 | | E(DIHE)=7.893 E(IMPR)=8.731 E(VDW )=12.890 E(ELEC)=75.515 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16474.337 E(kin)=2693.042 temperature=150.628 | | Etotal =-19167.380 grad(E)=19.296 E(BOND)=1323.966 E(ANGL)=820.377 | | E(DIHE)=2868.622 E(IMPR)=171.635 E(VDW )=1548.683 E(ELEC)=-25972.897 | | E(HARM)=0.000 E(CDIH)=18.866 E(NCS )=0.000 E(NOE )=53.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16428.853 E(kin)=2694.649 temperature=150.718 | | Etotal =-19123.501 grad(E)=19.509 E(BOND)=1324.574 E(ANGL)=818.770 | | E(DIHE)=2873.114 E(IMPR)=177.001 E(VDW )=1464.376 E(ELEC)=-25853.223 | | E(HARM)=0.000 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=58.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.502 E(kin)=21.342 temperature=1.194 | | Etotal =38.033 grad(E)=0.266 E(BOND)=19.127 E(ANGL)=19.670 | | E(DIHE)=3.941 E(IMPR)=5.837 E(VDW )=59.879 E(ELEC)=91.734 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=4.792 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16299.806 E(kin)=2718.173 temperature=152.034 | | Etotal =-19017.979 grad(E)=19.746 E(BOND)=1341.690 E(ANGL)=836.459 | | E(DIHE)=2870.489 E(IMPR)=178.715 E(VDW )=1427.124 E(ELEC)=-25744.564 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=58.989 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.744 E(kin)=38.142 temperature=2.133 | | Etotal =144.256 grad(E)=0.410 E(BOND)=30.423 E(ANGL)=34.228 | | E(DIHE)=6.768 E(IMPR)=7.622 E(VDW )=57.128 E(ELEC)=137.352 | | E(HARM)=0.000 E(CDIH)=2.323 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 | ------------------------------------------------------------------------------- NBONDS: found 794620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16451.935 E(kin)=2706.360 temperature=151.373 | | Etotal =-19158.294 grad(E)=19.336 E(BOND)=1317.840 E(ANGL)=806.687 | | E(DIHE)=2862.428 E(IMPR)=181.260 E(VDW )=1558.303 E(ELEC)=-25967.846 | | E(HARM)=0.000 E(CDIH)=12.144 E(NCS )=0.000 E(NOE )=70.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16475.985 E(kin)=2679.368 temperature=149.863 | | Etotal =-19155.354 grad(E)=19.419 E(BOND)=1325.422 E(ANGL)=818.105 | | E(DIHE)=2867.057 E(IMPR)=177.505 E(VDW )=1560.736 E(ELEC)=-25978.841 | | E(HARM)=0.000 E(CDIH)=13.563 E(NCS )=0.000 E(NOE )=61.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.289 E(kin)=19.274 temperature=1.078 | | Etotal =25.209 grad(E)=0.139 E(BOND)=18.075 E(ANGL)=10.843 | | E(DIHE)=3.936 E(IMPR)=4.696 E(VDW )=5.773 E(ELEC)=24.104 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16358.532 E(kin)=2705.238 temperature=151.310 | | Etotal =-19063.770 grad(E)=19.637 E(BOND)=1336.267 E(ANGL)=830.341 | | E(DIHE)=2869.345 E(IMPR)=178.312 E(VDW )=1471.662 E(ELEC)=-25822.656 | | E(HARM)=0.000 E(CDIH)=13.267 E(NCS )=0.000 E(NOE )=59.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.848 E(kin)=37.794 temperature=2.114 | | Etotal =135.199 grad(E)=0.377 E(BOND)=28.013 E(ANGL)=29.918 | | E(DIHE)=6.190 E(IMPR)=6.812 E(VDW )=78.447 E(ELEC)=158.011 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16479.377 E(kin)=2673.446 temperature=149.532 | | Etotal =-19152.823 grad(E)=19.354 E(BOND)=1312.501 E(ANGL)=842.443 | | E(DIHE)=2853.668 E(IMPR)=180.681 E(VDW )=1448.652 E(ELEC)=-25853.756 | | E(HARM)=0.000 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=50.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16495.491 E(kin)=2684.626 temperature=150.157 | | Etotal =-19180.117 grad(E)=19.371 E(BOND)=1323.259 E(ANGL)=819.494 | | E(DIHE)=2854.929 E(IMPR)=176.083 E(VDW )=1467.787 E(ELEC)=-25893.128 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=58.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.813 E(kin)=24.348 temperature=1.362 | | Etotal =32.323 grad(E)=0.110 E(BOND)=16.581 E(ANGL)=10.903 | | E(DIHE)=3.181 E(IMPR)=6.319 E(VDW )=44.506 E(ELEC)=47.415 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16392.772 E(kin)=2700.085 temperature=151.022 | | Etotal =-19092.857 grad(E)=19.571 E(BOND)=1333.015 E(ANGL)=827.629 | | E(DIHE)=2865.741 E(IMPR)=177.755 E(VDW )=1470.693 E(ELEC)=-25840.274 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=59.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.828 E(kin)=36.044 temperature=2.016 | | Etotal =128.485 grad(E)=0.351 E(BOND)=26.249 E(ANGL)=26.891 | | E(DIHE)=8.380 E(IMPR)=6.761 E(VDW )=71.509 E(ELEC)=142.193 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=4.406 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.02791 0.02694 -0.02108 ang. mom. [amu A/ps] : 221574.71683 225458.64914-167481.52422 kin. ener. [Kcal/mol] : 0.69851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16898.034 E(kin)=2219.491 temperature=124.141 | | Etotal =-19117.525 grad(E)=19.540 E(BOND)=1312.501 E(ANGL)=871.635 | | E(DIHE)=2853.668 E(IMPR)=186.787 E(VDW )=1448.652 E(ELEC)=-25853.756 | | E(HARM)=0.000 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=50.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17364.867 E(kin)=2271.174 temperature=127.032 | | Etotal =-19636.040 grad(E)=18.024 E(BOND)=1219.581 E(ANGL)=712.845 | | E(DIHE)=2861.771 E(IMPR)=153.098 E(VDW )=1528.392 E(ELEC)=-26196.214 | | E(HARM)=0.000 E(CDIH)=13.901 E(NCS )=0.000 E(NOE )=70.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17184.789 E(kin)=2292.626 temperature=128.232 | | Etotal =-19477.415 grad(E)=18.367 E(BOND)=1242.353 E(ANGL)=748.955 | | E(DIHE)=2864.436 E(IMPR)=159.554 E(VDW )=1438.850 E(ELEC)=-26004.172 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=61.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.258 E(kin)=33.157 temperature=1.855 | | Etotal =129.459 grad(E)=0.401 E(BOND)=23.253 E(ANGL)=32.663 | | E(DIHE)=4.397 E(IMPR)=7.296 E(VDW )=41.314 E(ELEC)=112.856 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=5.431 | | 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 797186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17470.313 E(kin)=2242.147 temperature=125.408 | | Etotal =-19712.460 grad(E)=17.642 E(BOND)=1226.535 E(ANGL)=733.669 | | E(DIHE)=2854.103 E(IMPR)=146.783 E(VDW )=1620.044 E(ELEC)=-26368.470 | | E(HARM)=0.000 E(CDIH)=10.089 E(NCS )=0.000 E(NOE )=64.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17425.853 E(kin)=2246.598 temperature=125.657 | | Etotal =-19672.450 grad(E)=17.931 E(BOND)=1226.914 E(ANGL)=723.090 | | E(DIHE)=2860.933 E(IMPR)=151.835 E(VDW )=1577.333 E(ELEC)=-26286.011 | | E(HARM)=0.000 E(CDIH)=10.778 E(NCS )=0.000 E(NOE )=62.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.529 E(kin)=16.974 temperature=0.949 | | Etotal =27.578 grad(E)=0.181 E(BOND)=19.197 E(ANGL)=13.540 | | E(DIHE)=2.468 E(IMPR)=4.950 E(VDW )=26.965 E(ELEC)=52.176 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=2.760 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17305.321 E(kin)=2269.612 temperature=126.945 | | Etotal =-19574.933 grad(E)=18.149 E(BOND)=1234.634 E(ANGL)=736.023 | | E(DIHE)=2862.685 E(IMPR)=155.695 E(VDW )=1508.091 E(ELEC)=-26145.092 | | E(HARM)=0.000 E(CDIH)=11.119 E(NCS )=0.000 E(NOE )=61.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.223 E(kin)=34.977 temperature=1.956 | | Etotal =135.165 grad(E)=0.380 E(BOND)=22.676 E(ANGL)=28.148 | | E(DIHE)=3.973 E(IMPR)=7.332 E(VDW )=77.533 E(ELEC)=166.095 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=4.375 | | 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 798387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17508.928 E(kin)=2253.413 temperature=126.039 | | Etotal =-19762.341 grad(E)=17.655 E(BOND)=1194.079 E(ANGL)=698.187 | | E(DIHE)=2863.762 E(IMPR)=157.434 E(VDW )=1587.363 E(ELEC)=-26334.341 | | E(HARM)=0.000 E(CDIH)=13.159 E(NCS )=0.000 E(NOE )=58.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17491.913 E(kin)=2240.126 temperature=125.295 | | Etotal =-19732.039 grad(E)=17.806 E(BOND)=1223.435 E(ANGL)=720.607 | | E(DIHE)=2859.490 E(IMPR)=150.261 E(VDW )=1622.168 E(ELEC)=-26379.832 | | E(HARM)=0.000 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=60.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.894 E(kin)=10.461 temperature=0.585 | | Etotal =16.864 grad(E)=0.162 E(BOND)=14.839 E(ANGL)=15.799 | | E(DIHE)=3.202 E(IMPR)=5.506 E(VDW )=13.428 E(ELEC)=18.038 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=3.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17367.518 E(kin)=2259.783 temperature=126.395 | | Etotal =-19627.302 grad(E)=18.035 E(BOND)=1230.901 E(ANGL)=730.884 | | E(DIHE)=2861.620 E(IMPR)=153.883 E(VDW )=1546.117 E(ELEC)=-26223.338 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=61.590 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.524 E(kin)=32.331 temperature=1.808 | | Etotal =133.265 grad(E)=0.362 E(BOND)=21.073 E(ANGL)=25.773 | | E(DIHE)=4.026 E(IMPR)=7.246 E(VDW )=83.424 E(ELEC)=175.343 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=4.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17499.956 E(kin)=2241.713 temperature=125.384 | | Etotal =-19741.669 grad(E)=17.722 E(BOND)=1185.863 E(ANGL)=729.354 | | E(DIHE)=2857.406 E(IMPR)=156.802 E(VDW )=1500.220 E(ELEC)=-26236.847 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=53.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17502.763 E(kin)=2233.469 temperature=124.923 | | Etotal =-19736.233 grad(E)=17.751 E(BOND)=1217.772 E(ANGL)=719.928 | | E(DIHE)=2865.974 E(IMPR)=153.518 E(VDW )=1515.770 E(ELEC)=-26280.082 | | E(HARM)=0.000 E(CDIH)=11.392 E(NCS )=0.000 E(NOE )=59.497 | | 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)=7.737 E(kin)=10.353 temperature=0.579 | | Etotal =12.391 grad(E)=0.136 E(BOND)=19.592 E(ANGL)=13.876 | | E(DIHE)=6.918 E(IMPR)=4.741 E(VDW )=30.665 E(ELEC)=32.395 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=3.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17401.330 E(kin)=2253.205 temperature=126.027 | | Etotal =-19654.534 grad(E)=17.964 E(BOND)=1227.619 E(ANGL)=728.145 | | E(DIHE)=2862.708 E(IMPR)=153.792 E(VDW )=1538.530 E(ELEC)=-26237.524 | | E(HARM)=0.000 E(CDIH)=11.130 E(NCS )=0.000 E(NOE )=61.067 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.305 E(kin)=30.669 temperature=1.715 | | Etotal =124.832 grad(E)=0.344 E(BOND)=21.478 E(ANGL)=23.850 | | E(DIHE)=5.261 E(IMPR)=6.710 E(VDW )=75.016 E(ELEC)=154.677 | | E(HARM)=0.000 E(CDIH)=1.874 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.00520 -0.01136 -0.00971 ang. mom. [amu A/ps] : 72694.17306 -47547.58813 18601.74699 kin. ener. [Kcal/mol] : 0.08978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17922.191 E(kin)=1795.750 temperature=100.440 | | Etotal =-19717.941 grad(E)=17.845 E(BOND)=1185.863 E(ANGL)=753.082 | | E(DIHE)=2857.406 E(IMPR)=156.802 E(VDW )=1500.220 E(ELEC)=-26236.847 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=53.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18390.678 E(kin)=1834.253 temperature=102.594 | | Etotal =-20224.931 grad(E)=15.907 E(BOND)=1112.310 E(ANGL)=619.628 | | E(DIHE)=2852.200 E(IMPR)=134.314 E(VDW )=1597.497 E(ELEC)=-26609.558 | | E(HARM)=0.000 E(CDIH)=12.969 E(NCS )=0.000 E(NOE )=55.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18210.520 E(kin)=1845.294 temperature=103.212 | | Etotal =-20055.813 grad(E)=16.474 E(BOND)=1140.822 E(ANGL)=647.903 | | E(DIHE)=2855.566 E(IMPR)=141.349 E(VDW )=1512.166 E(ELEC)=-26422.938 | | E(HARM)=0.000 E(CDIH)=11.192 E(NCS )=0.000 E(NOE )=58.127 | | 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)=140.749 E(kin)=28.983 temperature=1.621 | | Etotal =119.512 grad(E)=0.374 E(BOND)=19.530 E(ANGL)=26.865 | | E(DIHE)=2.760 E(IMPR)=4.804 E(VDW )=46.363 E(ELEC)=119.234 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=2.425 | | 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 802527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18485.109 E(kin)=1807.186 temperature=101.080 | | Etotal =-20292.295 grad(E)=15.727 E(BOND)=1118.135 E(ANGL)=601.106 | | E(DIHE)=2853.886 E(IMPR)=127.784 E(VDW )=1718.716 E(ELEC)=-26781.285 | | E(HARM)=0.000 E(CDIH)=10.727 E(NCS )=0.000 E(NOE )=58.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18440.225 E(kin)=1798.619 temperature=100.601 | | Etotal =-20238.844 grad(E)=15.985 E(BOND)=1122.073 E(ANGL)=614.465 | | E(DIHE)=2856.204 E(IMPR)=129.633 E(VDW )=1679.639 E(ELEC)=-26714.312 | | E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=61.981 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.053 E(kin)=12.937 temperature=0.724 | | Etotal =26.060 grad(E)=0.177 E(BOND)=13.643 E(ANGL)=10.857 | | E(DIHE)=4.276 E(IMPR)=4.025 E(VDW )=33.827 E(ELEC)=49.202 | | E(HARM)=0.000 E(CDIH)=1.592 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 100 steps ----------------------------- | E(kin)+E(total)=-18325.372 E(kin)=1821.957 temperature=101.906 | | Etotal =-20147.329 grad(E)=16.230 E(BOND)=1131.448 E(ANGL)=631.184 | | E(DIHE)=2855.885 E(IMPR)=135.491 E(VDW )=1595.902 E(ELEC)=-26568.625 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=60.054 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.773 E(kin)=32.378 temperature=1.811 | | Etotal =125.922 grad(E)=0.381 E(BOND)=19.279 E(ANGL)=26.445 | | E(DIHE)=3.613 E(IMPR)=7.345 E(VDW )=93.052 E(ELEC)=171.882 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=3.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18483.001 E(kin)=1805.177 temperature=100.968 | | Etotal =-20288.178 grad(E)=15.865 E(BOND)=1108.788 E(ANGL)=595.402 | | E(DIHE)=2848.950 E(IMPR)=130.372 E(VDW )=1671.858 E(ELEC)=-26719.812 | | E(HARM)=0.000 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=62.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18486.204 E(kin)=1787.897 temperature=100.001 | | Etotal =-20274.101 grad(E)=15.876 E(BOND)=1120.634 E(ANGL)=603.222 | | E(DIHE)=2849.257 E(IMPR)=131.906 E(VDW )=1693.701 E(ELEC)=-26744.564 | | E(HARM)=0.000 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=60.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.115 E(kin)=11.750 temperature=0.657 | | Etotal =11.913 grad(E)=0.099 E(BOND)=15.226 E(ANGL)=6.511 | | E(DIHE)=2.917 E(IMPR)=3.421 E(VDW )=16.050 E(ELEC)=23.278 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18378.983 E(kin)=1810.603 temperature=101.271 | | Etotal =-20189.586 grad(E)=16.112 E(BOND)=1127.843 E(ANGL)=621.863 | | E(DIHE)=2853.675 E(IMPR)=134.296 E(VDW )=1628.502 E(ELEC)=-26627.271 | | E(HARM)=0.000 E(CDIH)=11.313 E(NCS )=0.000 E(NOE )=60.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.002 E(kin)=31.665 temperature=1.771 | | Etotal =119.120 grad(E)=0.358 E(BOND)=18.736 E(ANGL)=25.575 | | E(DIHE)=4.615 E(IMPR)=6.536 E(VDW )=89.352 E(ELEC)=163.570 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=3.300 | | 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 806300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18487.972 E(kin)=1775.872 temperature=99.329 | | Etotal =-20263.844 grad(E)=15.921 E(BOND)=1089.673 E(ANGL)=617.633 | | E(DIHE)=2857.918 E(IMPR)=132.836 E(VDW )=1700.912 E(ELEC)=-26727.103 | | E(HARM)=0.000 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=53.280 | | 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)=-18502.648 E(kin)=1787.790 temperature=99.995 | | Etotal =-20290.438 grad(E)=15.821 E(BOND)=1114.742 E(ANGL)=602.588 | | E(DIHE)=2851.753 E(IMPR)=130.561 E(VDW )=1690.218 E(ELEC)=-26752.526 | | E(HARM)=0.000 E(CDIH)=12.163 E(NCS )=0.000 E(NOE )=60.063 | | 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)=10.347 E(kin)=11.536 temperature=0.645 | | Etotal =14.657 grad(E)=0.092 E(BOND)=17.957 E(ANGL)=8.896 | | E(DIHE)=3.104 E(IMPR)=3.872 E(VDW )=11.829 E(ELEC)=23.445 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=2.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18409.899 E(kin)=1804.900 temperature=100.952 | | Etotal =-20214.799 grad(E)=16.039 E(BOND)=1124.568 E(ANGL)=617.044 | | E(DIHE)=2853.195 E(IMPR)=133.362 E(VDW )=1643.931 E(ELEC)=-26658.585 | | E(HARM)=0.000 E(CDIH)=11.525 E(NCS )=0.000 E(NOE )=60.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.410 E(kin)=29.713 temperature=1.662 | | Etotal =112.263 grad(E)=0.338 E(BOND)=19.393 E(ANGL)=24.084 | | E(DIHE)=4.368 E(IMPR)=6.197 E(VDW )=82.079 E(ELEC)=152.136 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=3.160 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00729 0.00546 0.00205 ang. mom. [amu A/ps] : 28103.81649-128862.49435 1583.08913 kin. ener. [Kcal/mol] : 0.03121 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18913.264 E(kin)=1350.580 temperature=75.541 | | Etotal =-20263.844 grad(E)=15.921 E(BOND)=1089.673 E(ANGL)=617.633 | | E(DIHE)=2857.918 E(IMPR)=132.836 E(VDW )=1700.912 E(ELEC)=-26727.103 | | E(HARM)=0.000 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=53.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19404.251 E(kin)=1344.004 temperature=75.173 | | Etotal =-20748.255 grad(E)=14.170 E(BOND)=1032.792 E(ANGL)=523.763 | | E(DIHE)=2850.638 E(IMPR)=108.439 E(VDW )=1720.337 E(ELEC)=-27058.114 | | E(HARM)=0.000 E(CDIH)=14.602 E(NCS )=0.000 E(NOE )=59.289 | | 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)=-19221.363 E(kin)=1400.405 temperature=78.328 | | Etotal =-20621.768 grad(E)=14.484 E(BOND)=1039.459 E(ANGL)=538.847 | | E(DIHE)=2848.084 E(IMPR)=113.353 E(VDW )=1674.896 E(ELEC)=-26906.120 | | E(HARM)=0.000 E(CDIH)=11.856 E(NCS )=0.000 E(NOE )=57.858 | | 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)=155.867 E(kin)=34.529 temperature=1.931 | | Etotal =131.365 grad(E)=0.439 E(BOND)=20.497 E(ANGL)=19.832 | | E(DIHE)=4.724 E(IMPR)=5.342 E(VDW )=28.852 E(ELEC)=109.660 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=3.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19478.728 E(kin)=1346.193 temperature=75.296 | | Etotal =-20824.921 grad(E)=13.741 E(BOND)=1017.361 E(ANGL)=516.857 | | E(DIHE)=2846.052 E(IMPR)=109.854 E(VDW )=1783.213 E(ELEC)=-27168.297 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=59.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19453.405 E(kin)=1349.772 temperature=75.496 | | Etotal =-20803.177 grad(E)=13.903 E(BOND)=1019.050 E(ANGL)=511.535 | | E(DIHE)=2848.424 E(IMPR)=109.280 E(VDW )=1757.541 E(ELEC)=-27117.092 | | E(HARM)=0.000 E(CDIH)=11.265 E(NCS )=0.000 E(NOE )=56.821 | | 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)=20.543 E(kin)=13.286 temperature=0.743 | | Etotal =19.022 grad(E)=0.155 E(BOND)=15.363 E(ANGL)=9.002 | | E(DIHE)=2.127 E(IMPR)=2.896 E(VDW )=20.194 E(ELEC)=34.549 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=2.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19337.384 E(kin)=1375.088 temperature=76.912 | | Etotal =-20712.472 grad(E)=14.193 E(BOND)=1029.254 E(ANGL)=525.191 | | E(DIHE)=2848.254 E(IMPR)=111.316 E(VDW )=1716.218 E(ELEC)=-27011.606 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=57.340 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.683 E(kin)=36.405 temperature=2.036 | | Etotal =130.524 grad(E)=0.439 E(BOND)=20.789 E(ANGL)=20.583 | | E(DIHE)=3.667 E(IMPR)=4.755 E(VDW )=48.246 E(ELEC)=133.179 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19466.231 E(kin)=1344.867 temperature=75.221 | | Etotal =-20811.098 grad(E)=13.855 E(BOND)=985.861 E(ANGL)=511.961 | | E(DIHE)=2854.231 E(IMPR)=107.845 E(VDW )=1720.739 E(ELEC)=-27057.185 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=53.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19486.675 E(kin)=1339.339 temperature=74.912 | | Etotal =-20826.014 grad(E)=13.828 E(BOND)=1013.886 E(ANGL)=512.844 | | E(DIHE)=2848.326 E(IMPR)=109.380 E(VDW )=1758.882 E(ELEC)=-27141.181 | | E(HARM)=0.000 E(CDIH)=11.391 E(NCS )=0.000 E(NOE )=60.457 | | 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)=6.898 E(kin)=11.894 temperature=0.665 | | Etotal =14.539 grad(E)=0.125 E(BOND)=14.946 E(ANGL)=10.573 | | E(DIHE)=3.564 E(IMPR)=3.586 E(VDW )=20.123 E(ELEC)=31.197 | | E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=2.977 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19387.148 E(kin)=1363.172 temperature=76.245 | | Etotal =-20750.320 grad(E)=14.072 E(BOND)=1024.132 E(ANGL)=521.075 | | E(DIHE)=2848.278 E(IMPR)=110.671 E(VDW )=1730.439 E(ELEC)=-27054.797 | | E(HARM)=0.000 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.934 E(kin)=34.852 temperature=1.949 | | Etotal =119.554 grad(E)=0.404 E(BOND)=20.373 E(ANGL)=18.803 | | E(DIHE)=3.633 E(IMPR)=4.494 E(VDW )=45.730 E(ELEC)=126.016 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=3.631 | | 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 807773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19433.374 E(kin)=1337.976 temperature=74.836 | | Etotal =-20771.350 grad(E)=14.126 E(BOND)=978.076 E(ANGL)=530.499 | | E(DIHE)=2855.576 E(IMPR)=110.026 E(VDW )=1700.551 E(ELEC)=-27013.045 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=55.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19449.852 E(kin)=1337.039 temperature=74.784 | | Etotal =-20786.891 grad(E)=13.926 E(BOND)=1007.763 E(ANGL)=520.397 | | E(DIHE)=2853.682 E(IMPR)=114.141 E(VDW )=1683.312 E(ELEC)=-27033.503 | | E(HARM)=0.000 E(CDIH)=11.237 E(NCS )=0.000 E(NOE )=56.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.217 E(kin)=6.689 temperature=0.374 | | Etotal =10.378 grad(E)=0.119 E(BOND)=13.884 E(ANGL)=7.142 | | E(DIHE)=2.012 E(IMPR)=5.161 E(VDW )=16.117 E(ELEC)=23.016 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=1.824 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19402.824 E(kin)=1356.639 temperature=75.880 | | Etotal =-20759.462 grad(E)=14.035 E(BOND)=1020.039 E(ANGL)=520.906 | | E(DIHE)=2849.629 E(IMPR)=111.538 E(VDW )=1718.657 E(ELEC)=-27049.474 | | E(HARM)=0.000 E(CDIH)=11.437 E(NCS )=0.000 E(NOE )=57.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.872 E(kin)=32.408 temperature=1.813 | | Etotal =104.869 grad(E)=0.360 E(BOND)=20.242 E(ANGL)=16.674 | | E(DIHE)=4.048 E(IMPR)=4.905 E(VDW )=45.275 E(ELEC)=110.125 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=3.422 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00457 0.03778 0.01766 ang. mom. [amu A/ps] : -72430.51380 106939.26838 -2146.85303 kin. ener. [Kcal/mol] : 0.63072 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19855.906 E(kin)=915.444 temperature=51.203 | | Etotal =-20771.350 grad(E)=14.126 E(BOND)=978.076 E(ANGL)=530.499 | | E(DIHE)=2855.576 E(IMPR)=110.026 E(VDW )=1700.551 E(ELEC)=-27013.045 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=55.335 | | 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 808586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20371.953 E(kin)=915.135 temperature=51.186 | | Etotal =-21287.088 grad(E)=11.361 E(BOND)=894.230 E(ANGL)=424.204 | | E(DIHE)=2844.955 E(IMPR)=88.798 E(VDW )=1756.347 E(ELEC)=-27360.034 | | E(HARM)=0.000 E(CDIH)=11.507 E(NCS )=0.000 E(NOE )=52.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20196.303 E(kin)=956.407 temperature=53.494 | | Etotal =-21152.709 grad(E)=11.883 E(BOND)=924.455 E(ANGL)=442.172 | | E(DIHE)=2850.020 E(IMPR)=94.594 E(VDW )=1682.871 E(ELEC)=-27212.490 | | E(HARM)=0.000 E(CDIH)=10.670 E(NCS )=0.000 E(NOE )=54.999 | | 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)=156.556 E(kin)=39.092 temperature=2.187 | | Etotal =124.150 grad(E)=0.587 E(BOND)=21.225 E(ANGL)=23.031 | | E(DIHE)=2.423 E(IMPR)=3.878 E(VDW )=32.868 E(ELEC)=101.737 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=1.290 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20441.178 E(kin)=897.605 temperature=50.205 | | Etotal =-21338.783 grad(E)=11.109 E(BOND)=916.595 E(ANGL)=407.737 | | E(DIHE)=2840.204 E(IMPR)=86.718 E(VDW )=1852.459 E(ELEC)=-27511.071 | | E(HARM)=0.000 E(CDIH)=10.487 E(NCS )=0.000 E(NOE )=58.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20408.575 E(kin)=901.788 temperature=50.439 | | Etotal =-21310.363 grad(E)=11.267 E(BOND)=909.031 E(ANGL)=421.994 | | E(DIHE)=2839.986 E(IMPR)=88.521 E(VDW )=1835.481 E(ELEC)=-27472.549 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=57.617 | | 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)=18.229 E(kin)=11.209 temperature=0.627 | | Etotal =21.348 grad(E)=0.240 E(BOND)=11.099 E(ANGL)=11.111 | | E(DIHE)=2.958 E(IMPR)=3.590 E(VDW )=36.366 E(ELEC)=47.086 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20302.439 E(kin)=929.097 temperature=51.967 | | Etotal =-21231.536 grad(E)=11.575 E(BOND)=916.743 E(ANGL)=432.083 | | E(DIHE)=2845.003 E(IMPR)=91.557 E(VDW )=1759.176 E(ELEC)=-27342.519 | | E(HARM)=0.000 E(CDIH)=10.112 E(NCS )=0.000 E(NOE )=56.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.903 E(kin)=39.658 temperature=2.218 | | Etotal =118.946 grad(E)=0.544 E(BOND)=18.610 E(ANGL)=20.706 | | E(DIHE)=5.699 E(IMPR)=4.815 E(VDW )=83.808 E(ELEC)=152.287 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=2.621 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20435.759 E(kin)=898.481 temperature=50.254 | | Etotal =-21334.240 grad(E)=11.130 E(BOND)=904.399 E(ANGL)=408.946 | | E(DIHE)=2841.494 E(IMPR)=88.365 E(VDW )=1815.774 E(ELEC)=-27464.264 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=59.008 | | 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)=-20444.552 E(kin)=893.343 temperature=49.967 | | Etotal =-21337.895 grad(E)=11.152 E(BOND)=906.012 E(ANGL)=413.517 | | E(DIHE)=2839.679 E(IMPR)=88.301 E(VDW )=1838.750 E(ELEC)=-27491.051 | | E(HARM)=0.000 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=57.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.771 E(kin)=7.406 temperature=0.414 | | Etotal =8.479 grad(E)=0.125 E(BOND)=9.804 E(ANGL)=7.372 | | E(DIHE)=2.512 E(IMPR)=2.724 E(VDW )=8.872 E(ELEC)=12.436 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=1.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20349.810 E(kin)=917.179 temperature=51.300 | | Etotal =-21266.989 grad(E)=11.434 E(BOND)=913.166 E(ANGL)=425.895 | | E(DIHE)=2843.229 E(IMPR)=90.472 E(VDW )=1785.701 E(ELEC)=-27392.030 | | E(HARM)=0.000 E(CDIH)=9.915 E(NCS )=0.000 E(NOE )=56.664 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.420 E(kin)=36.754 temperature=2.056 | | Etotal =109.407 grad(E)=0.492 E(BOND)=16.985 E(ANGL)=19.507 | | E(DIHE)=5.482 E(IMPR)=4.504 E(VDW )=78.204 E(ELEC)=142.881 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=2.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20416.079 E(kin)=878.816 temperature=49.154 | | Etotal =-21294.895 grad(E)=11.509 E(BOND)=901.607 E(ANGL)=430.870 | | E(DIHE)=2840.480 E(IMPR)=90.807 E(VDW )=1824.768 E(ELEC)=-27452.114 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=56.780 | | 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)=-20422.593 E(kin)=891.343 temperature=49.855 | | Etotal =-21313.936 grad(E)=11.229 E(BOND)=908.703 E(ANGL)=417.611 | | E(DIHE)=2838.556 E(IMPR)=89.184 E(VDW )=1796.481 E(ELEC)=-27430.332 | | E(HARM)=0.000 E(CDIH)=10.494 E(NCS )=0.000 E(NOE )=55.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.145 E(kin)=7.680 temperature=0.430 | | Etotal =11.726 grad(E)=0.121 E(BOND)=9.370 E(ANGL)=7.872 | | E(DIHE)=1.910 E(IMPR)=2.822 E(VDW )=9.995 E(ELEC)=16.068 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=1.889 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20368.006 E(kin)=910.720 temperature=50.939 | | Etotal =-21278.726 grad(E)=11.383 E(BOND)=912.050 E(ANGL)=423.824 | | E(DIHE)=2842.060 E(IMPR)=90.150 E(VDW )=1788.396 E(ELEC)=-27401.605 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=56.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.403 E(kin)=33.957 temperature=1.899 | | Etotal =97.083 grad(E)=0.439 E(BOND)=15.558 E(ANGL)=17.713 | | E(DIHE)=5.248 E(IMPR)=4.186 E(VDW )=68.071 E(ELEC)=125.104 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=2.373 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : -0.00902 -0.00025 0.00470 ang. mom. [amu A/ps] : -16317.11232 -341.94166 33871.26699 kin. ener. [Kcal/mol] : 0.03714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20855.379 E(kin)=439.516 temperature=24.583 | | Etotal =-21294.895 grad(E)=11.509 E(BOND)=901.607 E(ANGL)=430.870 | | E(DIHE)=2840.480 E(IMPR)=90.807 E(VDW )=1824.768 E(ELEC)=-27452.114 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=56.780 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21330.414 E(kin)=461.711 temperature=25.825 | | Etotal =-21792.126 grad(E)=8.042 E(BOND)=801.564 E(ANGL)=320.917 | | E(DIHE)=2833.485 E(IMPR)=64.444 E(VDW )=1842.014 E(ELEC)=-27724.098 | | E(HARM)=0.000 E(CDIH)=10.839 E(NCS )=0.000 E(NOE )=58.709 | | 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)=-21157.064 E(kin)=504.929 temperature=28.242 | | Etotal =-21661.993 grad(E)=8.723 E(BOND)=824.183 E(ANGL)=344.258 | | E(DIHE)=2834.876 E(IMPR)=72.004 E(VDW )=1810.987 E(ELEC)=-27614.790 | | E(HARM)=0.000 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=56.701 | | 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)=146.180 E(kin)=33.240 temperature=1.859 | | Etotal =120.693 grad(E)=0.743 E(BOND)=21.614 E(ANGL)=22.270 | | E(DIHE)=3.630 E(IMPR)=4.235 E(VDW )=15.010 E(ELEC)=81.953 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=1.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21392.762 E(kin)=453.668 temperature=25.375 | | Etotal =-21846.429 grad(E)=7.684 E(BOND)=811.628 E(ANGL)=310.948 | | E(DIHE)=2834.519 E(IMPR)=68.056 E(VDW )=1941.231 E(ELEC)=-27877.396 | | E(HARM)=0.000 E(CDIH)=9.642 E(NCS )=0.000 E(NOE )=54.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21364.097 E(kin)=454.258 temperature=25.408 | | Etotal =-21818.355 grad(E)=7.891 E(BOND)=806.880 E(ANGL)=322.890 | | E(DIHE)=2831.655 E(IMPR)=67.976 E(VDW )=1915.782 E(ELEC)=-27828.641 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=55.273 | | 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)=16.749 E(kin)=8.955 temperature=0.501 | | Etotal =18.511 grad(E)=0.258 E(BOND)=9.057 E(ANGL)=7.317 | | E(DIHE)=1.428 E(IMPR)=2.032 E(VDW )=31.561 E(ELEC)=45.320 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=1.083 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21260.580 E(kin)=479.594 temperature=26.825 | | Etotal =-21740.174 grad(E)=8.307 E(BOND)=815.532 E(ANGL)=333.574 | | E(DIHE)=2833.265 E(IMPR)=69.990 E(VDW )=1863.384 E(ELEC)=-27721.715 | | E(HARM)=0.000 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=55.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.766 E(kin)=35.134 temperature=1.965 | | Etotal =116.477 grad(E)=0.695 E(BOND)=18.694 E(ANGL)=19.720 | | E(DIHE)=3.194 E(IMPR)=3.885 E(VDW )=57.933 E(ELEC)=125.770 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=1.354 | | 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 814643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21376.039 E(kin)=457.091 temperature=25.566 | | Etotal =-21833.130 grad(E)=7.699 E(BOND)=798.395 E(ANGL)=319.904 | | E(DIHE)=2831.094 E(IMPR)=68.472 E(VDW )=1864.606 E(ELEC)=-27784.683 | | E(HARM)=0.000 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=58.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21392.601 E(kin)=445.043 temperature=24.892 | | Etotal =-21837.644 grad(E)=7.769 E(BOND)=801.812 E(ANGL)=320.927 | | E(DIHE)=2831.992 E(IMPR)=67.410 E(VDW )=1913.951 E(ELEC)=-27838.932 | | E(HARM)=0.000 E(CDIH)=9.514 E(NCS )=0.000 E(NOE )=55.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.778 E(kin)=7.706 temperature=0.431 | | Etotal =12.468 grad(E)=0.152 E(BOND)=7.393 E(ANGL)=4.495 | | E(DIHE)=2.607 E(IMPR)=2.482 E(VDW )=28.250 E(ELEC)=36.133 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21304.587 E(kin)=468.077 temperature=26.181 | | Etotal =-21772.664 grad(E)=8.127 E(BOND)=810.958 E(ANGL)=329.358 | | E(DIHE)=2832.841 E(IMPR)=69.130 E(VDW )=1880.240 E(ELEC)=-27760.788 | | E(HARM)=0.000 E(CDIH)=9.710 E(NCS )=0.000 E(NOE )=55.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.126 E(kin)=33.287 temperature=1.862 | | Etotal =105.866 grad(E)=0.628 E(BOND)=17.118 E(ANGL)=17.365 | | E(DIHE)=3.070 E(IMPR)=3.687 E(VDW )=55.423 E(ELEC)=118.465 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=1.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21353.572 E(kin)=435.844 temperature=24.378 | | Etotal =-21789.416 grad(E)=8.071 E(BOND)=803.757 E(ANGL)=338.904 | | E(DIHE)=2840.748 E(IMPR)=68.600 E(VDW )=1855.228 E(ELEC)=-27759.751 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=52.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21370.323 E(kin)=443.866 temperature=24.826 | | Etotal =-21814.189 grad(E)=7.868 E(BOND)=800.836 E(ANGL)=326.771 | | E(DIHE)=2836.226 E(IMPR)=70.393 E(VDW )=1838.892 E(ELEC)=-27751.588 | | E(HARM)=0.000 E(CDIH)=10.095 E(NCS )=0.000 E(NOE )=54.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.000 E(kin)=5.413 temperature=0.303 | | Etotal =10.332 grad(E)=0.086 E(BOND)=5.782 E(ANGL)=5.210 | | E(DIHE)=2.593 E(IMPR)=1.784 E(VDW )=12.786 E(ELEC)=14.645 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=1.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21321.021 E(kin)=462.024 temperature=25.842 | | Etotal =-21783.045 grad(E)=8.063 E(BOND)=808.428 E(ANGL)=328.712 | | E(DIHE)=2833.687 E(IMPR)=69.446 E(VDW )=1869.903 E(ELEC)=-27758.488 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=55.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.486 E(kin)=30.794 temperature=1.722 | | Etotal =93.572 grad(E)=0.557 E(BOND)=15.727 E(ANGL)=15.304 | | E(DIHE)=3.301 E(IMPR)=3.360 E(VDW )=51.626 E(ELEC)=102.932 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.621 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.06039 -2.06216 40.18345 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17994 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21789.416 grad(E)=8.071 E(BOND)=803.757 E(ANGL)=338.904 | | E(DIHE)=2840.748 E(IMPR)=68.600 E(VDW )=1855.228 E(ELEC)=-27759.751 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=52.764 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21797.367 grad(E)=7.834 E(BOND)=800.004 E(ANGL)=335.338 | | E(DIHE)=2840.718 E(IMPR)=68.025 E(VDW )=1855.062 E(ELEC)=-27759.585 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=52.761 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21858.187 grad(E)=5.854 E(BOND)=770.308 E(ANGL)=308.356 | | E(DIHE)=2840.488 E(IMPR)=64.262 E(VDW )=1853.647 E(ELEC)=-27758.096 | | E(HARM)=0.000 E(CDIH)=10.106 E(NCS )=0.000 E(NOE )=52.742 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.785 grad(E)=4.750 E(BOND)=727.162 E(ANGL)=281.339 | | E(DIHE)=2840.203 E(IMPR)=66.568 E(VDW )=1850.600 E(ELEC)=-27754.157 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=52.720 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21935.749 grad(E)=8.390 E(BOND)=705.435 E(ANGL)=273.277 | | E(DIHE)=2839.951 E(IMPR)=90.161 E(VDW )=1846.984 E(ELEC)=-27753.814 | | E(HARM)=0.000 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=52.752 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21952.169 grad(E)=4.208 E(BOND)=712.112 E(ANGL)=275.912 | | E(DIHE)=2840.029 E(IMPR)=62.889 E(VDW )=1848.509 E(ELEC)=-27753.967 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=52.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21983.044 grad(E)=2.479 E(BOND)=700.268 E(ANGL)=266.970 | | E(DIHE)=2839.769 E(IMPR)=57.497 E(VDW )=1845.720 E(ELEC)=-27755.513 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=52.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21992.839 grad(E)=2.692 E(BOND)=698.671 E(ANGL)=262.364 | | E(DIHE)=2839.629 E(IMPR)=58.026 E(VDW )=1843.250 E(ELEC)=-27757.003 | | E(HARM)=0.000 E(CDIH)=9.381 E(NCS )=0.000 E(NOE )=52.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-22005.796 grad(E)=3.287 E(BOND)=696.401 E(ANGL)=259.089 | | E(DIHE)=2839.172 E(IMPR)=58.545 E(VDW )=1839.810 E(ELEC)=-27761.142 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=52.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22006.465 grad(E)=2.646 E(BOND)=696.330 E(ANGL)=259.353 | | E(DIHE)=2839.219 E(IMPR)=56.309 E(VDW )=1840.414 E(ELEC)=-27760.390 | | E(HARM)=0.000 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=52.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22021.067 grad(E)=2.616 E(BOND)=693.405 E(ANGL)=256.194 | | E(DIHE)=2838.822 E(IMPR)=56.177 E(VDW )=1836.879 E(ELEC)=-27765.064 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=53.119 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22021.244 grad(E)=2.919 E(BOND)=693.426 E(ANGL)=256.011 | | E(DIHE)=2838.781 E(IMPR)=57.156 E(VDW )=1836.465 E(ELEC)=-27765.638 | | E(HARM)=0.000 E(CDIH)=9.412 E(NCS )=0.000 E(NOE )=53.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22039.513 grad(E)=1.907 E(BOND)=692.340 E(ANGL)=252.578 | | E(DIHE)=2838.487 E(IMPR)=53.374 E(VDW )=1832.371 E(ELEC)=-27771.497 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=53.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22040.594 grad(E)=2.327 E(BOND)=693.296 E(ANGL)=252.300 | | E(DIHE)=2838.454 E(IMPR)=54.508 E(VDW )=1831.209 E(ELEC)=-27773.302 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=53.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22054.119 grad(E)=2.367 E(BOND)=691.584 E(ANGL)=248.829 | | E(DIHE)=2838.681 E(IMPR)=55.029 E(VDW )=1827.192 E(ELEC)=-27778.524 | | E(HARM)=0.000 E(CDIH)=9.346 E(NCS )=0.000 E(NOE )=53.744 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-22054.254 grad(E)=2.616 E(BOND)=691.762 E(ANGL)=248.664 | | E(DIHE)=2838.714 E(IMPR)=55.807 E(VDW )=1826.778 E(ELEC)=-27779.098 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=53.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22069.523 grad(E)=2.250 E(BOND)=692.835 E(ANGL)=245.724 | | E(DIHE)=2838.468 E(IMPR)=54.145 E(VDW )=1822.089 E(ELEC)=-27786.189 | | E(HARM)=0.000 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=54.072 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22069.738 grad(E)=2.526 E(BOND)=693.428 E(ANGL)=245.593 | | E(DIHE)=2838.450 E(IMPR)=54.950 E(VDW )=1821.516 E(ELEC)=-27787.130 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=54.118 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-22089.034 grad(E)=1.760 E(BOND)=693.629 E(ANGL)=243.056 | | E(DIHE)=2838.031 E(IMPR)=53.800 E(VDW )=1816.636 E(ELEC)=-27797.986 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=54.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-22091.492 grad(E)=2.322 E(BOND)=696.275 E(ANGL)=243.748 | | E(DIHE)=2837.892 E(IMPR)=55.490 E(VDW )=1814.513 E(ELEC)=-27803.462 | | E(HARM)=0.000 E(CDIH)=9.397 E(NCS )=0.000 E(NOE )=54.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-22102.350 grad(E)=3.787 E(BOND)=699.948 E(ANGL)=242.809 | | E(DIHE)=2837.720 E(IMPR)=60.316 E(VDW )=1809.348 E(ELEC)=-27816.910 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=55.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22104.532 grad(E)=2.601 E(BOND)=697.421 E(ANGL)=242.448 | | E(DIHE)=2837.750 E(IMPR)=55.911 E(VDW )=1810.665 E(ELEC)=-27813.018 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=54.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22111.168 grad(E)=2.931 E(BOND)=702.003 E(ANGL)=241.569 | | E(DIHE)=2837.510 E(IMPR)=56.861 E(VDW )=1807.563 E(ELEC)=-27821.088 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=54.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-22113.276 grad(E)=1.770 E(BOND)=699.463 E(ANGL)=241.374 | | E(DIHE)=2837.575 E(IMPR)=53.913 E(VDW )=1808.480 E(ELEC)=-27818.436 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=54.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-22119.185 grad(E)=1.245 E(BOND)=698.722 E(ANGL)=240.081 | | E(DIHE)=2837.573 E(IMPR)=52.446 E(VDW )=1807.601 E(ELEC)=-27819.837 | | E(HARM)=0.000 E(CDIH)=9.421 E(NCS )=0.000 E(NOE )=54.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22120.750 grad(E)=1.743 E(BOND)=698.973 E(ANGL)=239.474 | | E(DIHE)=2837.597 E(IMPR)=53.146 E(VDW )=1806.943 E(ELEC)=-27821.015 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=54.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-22127.684 grad(E)=2.350 E(BOND)=697.547 E(ANGL)=238.155 | | E(DIHE)=2837.541 E(IMPR)=54.014 E(VDW )=1805.623 E(ELEC)=-27824.339 | | E(HARM)=0.000 E(CDIH)=9.453 E(NCS )=0.000 E(NOE )=54.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22127.696 grad(E)=2.253 E(BOND)=697.547 E(ANGL)=238.174 | | E(DIHE)=2837.542 E(IMPR)=53.784 E(VDW )=1805.669 E(ELEC)=-27824.203 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=54.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22136.397 grad(E)=1.463 E(BOND)=696.452 E(ANGL)=238.119 | | E(DIHE)=2837.280 E(IMPR)=52.121 E(VDW )=1804.664 E(ELEC)=-27828.466 | | E(HARM)=0.000 E(CDIH)=9.476 E(NCS )=0.000 E(NOE )=53.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22136.991 grad(E)=1.804 E(BOND)=696.614 E(ANGL)=238.475 | | E(DIHE)=2837.205 E(IMPR)=52.891 E(VDW )=1804.407 E(ELEC)=-27829.905 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=53.833 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22145.281 grad(E)=1.129 E(BOND)=694.658 E(ANGL)=238.522 | | E(DIHE)=2837.095 E(IMPR)=51.815 E(VDW )=1803.888 E(ELEC)=-27834.251 | | E(HARM)=0.000 E(CDIH)=9.452 E(NCS )=0.000 E(NOE )=53.541 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22146.773 grad(E)=1.447 E(BOND)=694.851 E(ANGL)=239.308 | | E(DIHE)=2837.057 E(IMPR)=52.513 E(VDW )=1803.710 E(ELEC)=-27837.033 | | E(HARM)=0.000 E(CDIH)=9.453 E(NCS )=0.000 E(NOE )=53.367 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22150.600 grad(E)=2.431 E(BOND)=694.064 E(ANGL)=239.062 | | E(DIHE)=2837.189 E(IMPR)=53.790 E(VDW )=1803.591 E(ELEC)=-27840.754 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=53.048 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22151.291 grad(E)=1.701 E(BOND)=693.873 E(ANGL)=238.929 | | E(DIHE)=2837.142 E(IMPR)=52.336 E(VDW )=1803.590 E(ELEC)=-27839.710 | | E(HARM)=0.000 E(CDIH)=9.415 E(NCS )=0.000 E(NOE )=53.134 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22155.950 grad(E)=1.447 E(BOND)=693.198 E(ANGL)=238.460 | | E(DIHE)=2837.177 E(IMPR)=51.651 E(VDW )=1803.584 E(ELEC)=-27842.358 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=52.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22155.955 grad(E)=1.493 E(BOND)=693.204 E(ANGL)=238.466 | | E(DIHE)=2837.178 E(IMPR)=51.722 E(VDW )=1803.587 E(ELEC)=-27842.444 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=52.924 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22161.518 grad(E)=1.123 E(BOND)=692.590 E(ANGL)=238.018 | | E(DIHE)=2836.954 E(IMPR)=51.051 E(VDW )=1803.657 E(ELEC)=-27846.002 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=52.816 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22163.999 grad(E)=1.697 E(BOND)=693.148 E(ANGL)=238.411 | | E(DIHE)=2836.715 E(IMPR)=52.125 E(VDW )=1803.928 E(ELEC)=-27850.422 | | E(HARM)=0.000 E(CDIH)=9.397 E(NCS )=0.000 E(NOE )=52.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22167.398 grad(E)=2.597 E(BOND)=695.766 E(ANGL)=239.910 | | E(DIHE)=2836.224 E(IMPR)=55.163 E(VDW )=1804.918 E(ELEC)=-27861.399 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=52.615 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22169.096 grad(E)=1.527 E(BOND)=694.305 E(ANGL)=239.039 | | E(DIHE)=2836.388 E(IMPR)=52.057 E(VDW )=1804.474 E(ELEC)=-27857.391 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=52.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22174.720 grad(E)=1.068 E(BOND)=695.206 E(ANGL)=239.219 | | E(DIHE)=2836.401 E(IMPR)=51.599 E(VDW )=1805.197 E(ELEC)=-27864.368 | | E(HARM)=0.000 E(CDIH)=9.397 E(NCS )=0.000 E(NOE )=52.631 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22175.595 grad(E)=1.433 E(BOND)=696.475 E(ANGL)=239.786 | | E(DIHE)=2836.436 E(IMPR)=52.354 E(VDW )=1805.707 E(ELEC)=-27868.396 | | E(HARM)=0.000 E(CDIH)=9.412 E(NCS )=0.000 E(NOE )=52.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-22180.307 grad(E)=1.820 E(BOND)=697.324 E(ANGL)=239.102 | | E(DIHE)=2835.784 E(IMPR)=53.610 E(VDW )=1807.506 E(ELEC)=-27875.624 | | E(HARM)=0.000 E(CDIH)=9.317 E(NCS )=0.000 E(NOE )=52.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22180.462 grad(E)=1.530 E(BOND)=696.995 E(ANGL)=239.089 | | E(DIHE)=2835.870 E(IMPR)=52.917 E(VDW )=1807.207 E(ELEC)=-27874.535 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=52.667 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22184.164 grad(E)=1.738 E(BOND)=697.188 E(ANGL)=237.901 | | E(DIHE)=2835.056 E(IMPR)=53.664 E(VDW )=1809.152 E(ELEC)=-27879.112 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=52.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22184.389 grad(E)=1.371 E(BOND)=696.947 E(ANGL)=238.015 | | E(DIHE)=2835.208 E(IMPR)=52.939 E(VDW )=1808.752 E(ELEC)=-27878.233 | | E(HARM)=0.000 E(CDIH)=9.253 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22188.495 grad(E)=0.903 E(BOND)=696.563 E(ANGL)=237.218 | | E(DIHE)=2834.986 E(IMPR)=51.891 E(VDW )=1810.180 E(ELEC)=-27881.360 | | E(HARM)=0.000 E(CDIH)=9.210 E(NCS )=0.000 E(NOE )=52.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22188.909 grad(E)=1.149 E(BOND)=696.780 E(ANGL)=237.090 | | E(DIHE)=2834.912 E(IMPR)=52.121 E(VDW )=1810.843 E(ELEC)=-27882.709 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=52.859 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-22192.909 grad(E)=1.059 E(BOND)=696.436 E(ANGL)=236.939 | | E(DIHE)=2834.859 E(IMPR)=51.659 E(VDW )=1812.478 E(ELEC)=-27887.491 | | E(HARM)=0.000 E(CDIH)=9.226 E(NCS )=0.000 E(NOE )=52.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-22193.201 grad(E)=1.373 E(BOND)=696.659 E(ANGL)=237.121 | | E(DIHE)=2834.853 E(IMPR)=51.971 E(VDW )=1813.091 E(ELEC)=-27889.173 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-22194.663 grad(E)=2.357 E(BOND)=696.488 E(ANGL)=237.014 | | E(DIHE)=2834.882 E(IMPR)=53.852 E(VDW )=1815.653 E(ELEC)=-27895.056 | | E(HARM)=0.000 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=53.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-22195.787 grad(E)=1.311 E(BOND)=696.344 E(ANGL)=236.902 | | E(DIHE)=2834.864 E(IMPR)=51.817 E(VDW )=1814.601 E(ELEC)=-27892.724 | | E(HARM)=0.000 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=53.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22199.347 grad(E)=0.857 E(BOND)=695.228 E(ANGL)=236.109 | | E(DIHE)=2834.817 E(IMPR)=51.240 E(VDW )=1816.104 E(ELEC)=-27895.357 | | E(HARM)=0.000 E(CDIH)=9.291 E(NCS )=0.000 E(NOE )=53.221 | | 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= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-22200.643 grad(E)=1.082 E(BOND)=694.933 E(ANGL)=235.833 | | E(DIHE)=2834.795 E(IMPR)=51.493 E(VDW )=1817.811 E(ELEC)=-27898.160 | | E(HARM)=0.000 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=53.316 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-22203.873 grad(E)=1.155 E(BOND)=693.575 E(ANGL)=235.065 | | E(DIHE)=2834.389 E(IMPR)=51.438 E(VDW )=1820.205 E(ELEC)=-27901.424 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=53.451 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22203.875 grad(E)=1.127 E(BOND)=693.586 E(ANGL)=235.069 | | E(DIHE)=2834.398 E(IMPR)=51.401 E(VDW )=1820.146 E(ELEC)=-27901.347 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=53.448 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-22205.281 grad(E)=1.815 E(BOND)=693.456 E(ANGL)=235.054 | | E(DIHE)=2834.124 E(IMPR)=52.075 E(VDW )=1822.635 E(ELEC)=-27905.804 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=53.651 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-22205.940 grad(E)=1.085 E(BOND)=693.258 E(ANGL)=234.928 | | E(DIHE)=2834.218 E(IMPR)=51.076 E(VDW )=1821.715 E(ELEC)=-27904.197 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=53.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22208.323 grad(E)=0.770 E(BOND)=693.615 E(ANGL)=235.182 | | E(DIHE)=2834.061 E(IMPR)=50.610 E(VDW )=1823.247 E(ELEC)=-27908.263 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=53.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22208.494 grad(E)=0.965 E(BOND)=693.903 E(ANGL)=235.380 | | E(DIHE)=2834.016 E(IMPR)=50.802 E(VDW )=1823.797 E(ELEC)=-27909.678 | | E(HARM)=0.000 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=53.780 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22211.105 grad(E)=0.871 E(BOND)=694.685 E(ANGL)=235.500 | | E(DIHE)=2833.806 E(IMPR)=50.695 E(VDW )=1825.475 E(ELEC)=-27914.671 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=53.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-22211.331 grad(E)=1.152 E(BOND)=695.216 E(ANGL)=235.695 | | E(DIHE)=2833.730 E(IMPR)=51.038 E(VDW )=1826.158 E(ELEC)=-27916.631 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=54.009 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22212.972 grad(E)=1.600 E(BOND)=696.464 E(ANGL)=235.679 | | E(DIHE)=2833.442 E(IMPR)=51.840 E(VDW )=1828.660 E(ELEC)=-27922.676 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=54.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-22213.326 grad(E)=1.074 E(BOND)=695.961 E(ANGL)=235.603 | | E(DIHE)=2833.523 E(IMPR)=51.003 E(VDW )=1827.900 E(ELEC)=-27920.886 | | E(HARM)=0.000 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=54.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-22215.784 grad(E)=0.687 E(BOND)=696.000 E(ANGL)=234.916 | | E(DIHE)=2833.271 E(IMPR)=50.543 E(VDW )=1829.518 E(ELEC)=-27923.665 | | E(HARM)=0.000 E(CDIH)=9.429 E(NCS )=0.000 E(NOE )=54.202 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-22216.284 grad(E)=0.894 E(BOND)=696.415 E(ANGL)=234.703 | | E(DIHE)=2833.108 E(IMPR)=50.703 E(VDW )=1830.691 E(ELEC)=-27925.601 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=54.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22218.434 grad(E)=0.971 E(BOND)=696.965 E(ANGL)=233.989 | | E(DIHE)=2833.092 E(IMPR)=50.770 E(VDW )=1832.716 E(ELEC)=-27929.637 | | E(HARM)=0.000 E(CDIH)=9.406 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22218.440 grad(E)=1.024 E(BOND)=697.025 E(ANGL)=233.965 | | E(DIHE)=2833.092 E(IMPR)=50.837 E(VDW )=1832.832 E(ELEC)=-27929.862 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=54.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22220.515 grad(E)=0.931 E(BOND)=698.255 E(ANGL)=233.953 | | E(DIHE)=2833.297 E(IMPR)=50.418 E(VDW )=1835.103 E(ELEC)=-27935.170 | | E(HARM)=0.000 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=54.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22220.518 grad(E)=0.897 E(BOND)=698.192 E(ANGL)=233.942 | | E(DIHE)=2833.289 E(IMPR)=50.388 E(VDW )=1835.018 E(ELEC)=-27934.978 | | E(HARM)=0.000 E(CDIH)=9.365 E(NCS )=0.000 E(NOE )=54.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22222.682 grad(E)=0.700 E(BOND)=698.313 E(ANGL)=234.290 | | E(DIHE)=2833.052 E(IMPR)=49.954 E(VDW )=1836.858 E(ELEC)=-27938.779 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=54.270 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22223.001 grad(E)=0.969 E(BOND)=698.636 E(ANGL)=234.648 | | E(DIHE)=2832.932 E(IMPR)=50.125 E(VDW )=1837.915 E(ELEC)=-27940.894 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=54.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22224.231 grad(E)=1.525 E(BOND)=698.010 E(ANGL)=234.834 | | E(DIHE)=2832.438 E(IMPR)=50.789 E(VDW )=1841.025 E(ELEC)=-27945.012 | | E(HARM)=0.000 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=54.248 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-22224.651 grad(E)=0.960 E(BOND)=698.076 E(ANGL)=234.670 | | E(DIHE)=2832.596 E(IMPR)=50.016 E(VDW )=1839.962 E(ELEC)=-27943.634 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=54.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22226.463 grad(E)=0.750 E(BOND)=696.995 E(ANGL)=234.059 | | E(DIHE)=2832.475 E(IMPR)=49.990 E(VDW )=1842.101 E(ELEC)=-27945.743 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=54.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22226.492 grad(E)=0.845 E(BOND)=696.892 E(ANGL)=234.008 | | E(DIHE)=2832.461 E(IMPR)=50.116 E(VDW )=1842.413 E(ELEC)=-27946.043 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=54.199 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22228.283 grad(E)=0.677 E(BOND)=696.236 E(ANGL)=233.193 | | E(DIHE)=2832.646 E(IMPR)=50.228 E(VDW )=1844.372 E(ELEC)=-27948.544 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=54.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-22228.402 grad(E)=0.858 E(BOND)=696.159 E(ANGL)=233.007 | | E(DIHE)=2832.716 E(IMPR)=50.487 E(VDW )=1845.039 E(ELEC)=-27949.374 | | E(HARM)=0.000 E(CDIH)=9.412 E(NCS )=0.000 E(NOE )=54.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22228.805 grad(E)=1.656 E(BOND)=696.528 E(ANGL)=232.950 | | E(DIHE)=2832.892 E(IMPR)=51.865 E(VDW )=1847.884 E(ELEC)=-27954.434 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=54.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-22229.470 grad(E)=0.846 E(BOND)=696.246 E(ANGL)=232.900 | | E(DIHE)=2832.811 E(IMPR)=50.633 E(VDW )=1846.615 E(ELEC)=-27952.205 | | E(HARM)=0.000 E(CDIH)=9.362 E(NCS )=0.000 E(NOE )=54.167 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22230.904 grad(E)=0.530 E(BOND)=696.552 E(ANGL)=233.205 | | E(DIHE)=2832.759 E(IMPR)=50.351 E(VDW )=1848.261 E(ELEC)=-27955.572 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=54.209 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22231.149 grad(E)=0.677 E(BOND)=696.949 E(ANGL)=233.527 | | E(DIHE)=2832.736 E(IMPR)=50.440 E(VDW )=1849.299 E(ELEC)=-27957.655 | | E(HARM)=0.000 E(CDIH)=9.318 E(NCS )=0.000 E(NOE )=54.237 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-22232.696 grad(E)=0.522 E(BOND)=696.793 E(ANGL)=233.519 | | E(DIHE)=2832.598 E(IMPR)=50.046 E(VDW )=1851.089 E(ELEC)=-27960.330 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=54.234 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-22233.064 grad(E)=0.763 E(BOND)=696.960 E(ANGL)=233.695 | | E(DIHE)=2832.501 E(IMPR)=50.048 E(VDW )=1852.518 E(ELEC)=-27962.417 | | E(HARM)=0.000 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=54.235 | | 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= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-22234.202 grad(E)=1.378 E(BOND)=697.350 E(ANGL)=233.170 | | E(DIHE)=2832.470 E(IMPR)=50.638 E(VDW )=1855.792 E(ELEC)=-27967.144 | | E(HARM)=0.000 E(CDIH)=9.383 E(NCS )=0.000 E(NOE )=54.139 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-22234.427 grad(E)=0.956 E(BOND)=697.137 E(ANGL)=233.250 | | E(DIHE)=2832.476 E(IMPR)=50.110 E(VDW )=1854.833 E(ELEC)=-27965.781 | | E(HARM)=0.000 E(CDIH)=9.384 E(NCS )=0.000 E(NOE )=54.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22235.917 grad(E)=0.676 E(BOND)=697.696 E(ANGL)=232.882 | | E(DIHE)=2832.459 E(IMPR)=49.907 E(VDW )=1857.242 E(ELEC)=-27969.522 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=54.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22235.930 grad(E)=0.740 E(BOND)=697.786 E(ANGL)=232.865 | | E(DIHE)=2832.458 E(IMPR)=49.967 E(VDW )=1857.495 E(ELEC)=-27969.908 | | E(HARM)=0.000 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=54.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22237.192 grad(E)=0.531 E(BOND)=698.352 E(ANGL)=233.005 | | E(DIHE)=2832.266 E(IMPR)=49.951 E(VDW )=1859.217 E(ELEC)=-27973.304 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=54.009 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-22237.464 grad(E)=0.737 E(BOND)=698.946 E(ANGL)=233.230 | | E(DIHE)=2832.133 E(IMPR)=50.246 E(VDW )=1860.491 E(ELEC)=-27975.774 | | E(HARM)=0.000 E(CDIH)=9.297 E(NCS )=0.000 E(NOE )=53.968 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-22238.296 grad(E)=1.219 E(BOND)=699.920 E(ANGL)=233.994 | | E(DIHE)=2831.816 E(IMPR)=50.768 E(VDW )=1863.436 E(ELEC)=-27981.417 | | E(HARM)=0.000 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=53.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-22238.516 grad(E)=0.803 E(BOND)=699.525 E(ANGL)=233.695 | | E(DIHE)=2831.913 E(IMPR)=50.289 E(VDW )=1862.501 E(ELEC)=-27979.648 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=53.924 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22239.693 grad(E)=0.621 E(BOND)=699.789 E(ANGL)=234.004 | | E(DIHE)=2831.749 E(IMPR)=50.022 E(VDW )=1864.582 E(ELEC)=-27982.997 | | E(HARM)=0.000 E(CDIH)=9.261 E(NCS )=0.000 E(NOE )=53.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22239.710 grad(E)=0.694 E(BOND)=699.860 E(ANGL)=234.064 | | E(DIHE)=2831.728 E(IMPR)=50.067 E(VDW )=1864.866 E(ELEC)=-27983.446 | | E(HARM)=0.000 E(CDIH)=9.258 E(NCS )=0.000 E(NOE )=53.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22240.968 grad(E)=0.521 E(BOND)=699.382 E(ANGL)=233.489 | | E(DIHE)=2831.617 E(IMPR)=49.978 E(VDW )=1866.754 E(ELEC)=-27985.276 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=53.886 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22241.196 grad(E)=0.731 E(BOND)=699.243 E(ANGL)=233.231 | | E(DIHE)=2831.550 E(IMPR)=50.189 E(VDW )=1867.986 E(ELEC)=-27986.449 | | E(HARM)=0.000 E(CDIH)=9.171 E(NCS )=0.000 E(NOE )=53.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-22242.210 grad(E)=1.037 E(BOND)=698.648 E(ANGL)=232.916 | | E(DIHE)=2831.578 E(IMPR)=50.539 E(VDW )=1871.188 E(ELEC)=-27990.090 | | E(HARM)=0.000 E(CDIH)=9.131 E(NCS )=0.000 E(NOE )=53.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-22242.324 grad(E)=0.769 E(BOND)=698.722 E(ANGL)=232.948 | | E(DIHE)=2831.569 E(IMPR)=50.225 E(VDW )=1870.408 E(ELEC)=-27989.215 | | E(HARM)=0.000 E(CDIH)=9.140 E(NCS )=0.000 E(NOE )=53.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22243.681 grad(E)=0.569 E(BOND)=698.476 E(ANGL)=233.185 | | E(DIHE)=2831.429 E(IMPR)=50.063 E(VDW )=1872.799 E(ELEC)=-27992.664 | | E(HARM)=0.000 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=53.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22243.739 grad(E)=0.686 E(BOND)=698.497 E(ANGL)=233.298 | | E(DIHE)=2831.396 E(IMPR)=50.157 E(VDW )=1873.417 E(ELEC)=-27993.541 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=53.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-22244.607 grad(E)=0.986 E(BOND)=698.442 E(ANGL)=233.491 | | E(DIHE)=2831.138 E(IMPR)=50.610 E(VDW )=1875.976 E(ELEC)=-27997.320 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=53.901 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22244.654 grad(E)=0.794 E(BOND)=698.415 E(ANGL)=233.431 | | E(DIHE)=2831.185 E(IMPR)=50.388 E(VDW )=1875.499 E(ELEC)=-27996.622 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=53.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22245.663 grad(E)=0.551 E(BOND)=698.359 E(ANGL)=233.419 | | E(DIHE)=2831.046 E(IMPR)=50.311 E(VDW )=1877.680 E(ELEC)=-27999.543 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=53.929 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22245.674 grad(E)=0.606 E(BOND)=698.379 E(ANGL)=233.434 | | E(DIHE)=2831.031 E(IMPR)=50.361 E(VDW )=1877.935 E(ELEC)=-27999.880 | | E(HARM)=0.000 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=53.933 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22246.546 grad(E)=0.447 E(BOND)=698.025 E(ANGL)=233.157 | | E(DIHE)=2831.002 E(IMPR)=50.187 E(VDW )=1879.356 E(ELEC)=-28001.349 | | E(HARM)=0.000 E(CDIH)=9.114 E(NCS )=0.000 E(NOE )=53.962 | | 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= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-22246.783 grad(E)=0.643 E(BOND)=697.859 E(ANGL)=233.014 | | E(DIHE)=2830.984 E(IMPR)=50.290 E(VDW )=1880.588 E(ELEC)=-28002.608 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=53.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-22247.774 grad(E)=0.830 E(BOND)=698.053 E(ANGL)=233.001 | | E(DIHE)=2830.846 E(IMPR)=50.193 E(VDW )=1883.165 E(ELEC)=-28006.168 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=53.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22247.785 grad(E)=0.749 E(BOND)=698.010 E(ANGL)=232.987 | | E(DIHE)=2830.858 E(IMPR)=50.140 E(VDW )=1882.917 E(ELEC)=-28005.829 | | E(HARM)=0.000 E(CDIH)=9.133 E(NCS )=0.000 E(NOE )=53.998 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22248.691 grad(E)=0.711 E(BOND)=698.899 E(ANGL)=233.319 | | E(DIHE)=2830.715 E(IMPR)=49.929 E(VDW )=1885.233 E(ELEC)=-28009.939 | | E(HARM)=0.000 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=53.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22248.699 grad(E)=0.646 E(BOND)=698.804 E(ANGL)=233.279 | | E(DIHE)=2830.728 E(IMPR)=49.889 E(VDW )=1885.026 E(ELEC)=-28009.575 | | E(HARM)=0.000 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=53.968 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22249.714 grad(E)=0.434 E(BOND)=699.550 E(ANGL)=233.382 | | E(DIHE)=2830.614 E(IMPR)=49.675 E(VDW )=1886.585 E(ELEC)=-28012.634 | | E(HARM)=0.000 E(CDIH)=9.193 E(NCS )=0.000 E(NOE )=53.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-22250.034 grad(E)=0.577 E(BOND)=700.499 E(ANGL)=233.625 | | E(DIHE)=2830.511 E(IMPR)=49.709 E(VDW )=1888.100 E(ELEC)=-28015.565 | | E(HARM)=0.000 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=53.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-22251.354 grad(E)=0.507 E(BOND)=700.320 E(ANGL)=233.039 | | E(DIHE)=2830.457 E(IMPR)=49.798 E(VDW )=1890.493 E(ELEC)=-28018.445 | | E(HARM)=0.000 E(CDIH)=9.138 E(NCS )=0.000 E(NOE )=53.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-22251.434 grad(E)=0.640 E(BOND)=700.397 E(ANGL)=232.940 | | E(DIHE)=2830.443 E(IMPR)=49.919 E(VDW )=1891.255 E(ELEC)=-28019.347 | | E(HARM)=0.000 E(CDIH)=9.122 E(NCS )=0.000 E(NOE )=53.838 | | 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= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-22251.295 grad(E)=1.620 E(BOND)=700.142 E(ANGL)=232.714 | | E(DIHE)=2830.319 E(IMPR)=51.089 E(VDW )=1894.304 E(ELEC)=-28022.780 | | E(HARM)=0.000 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=53.782 | | 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= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-22252.101 grad(E)=0.703 E(BOND)=700.167 E(ANGL)=232.759 | | E(DIHE)=2830.381 E(IMPR)=49.946 E(VDW )=1892.696 E(ELEC)=-28020.987 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=53.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-22253.030 grad(E)=0.457 E(BOND)=699.944 E(ANGL)=232.699 | | E(DIHE)=2830.349 E(IMPR)=49.702 E(VDW )=1893.999 E(ELEC)=-28022.643 | | E(HARM)=0.000 E(CDIH)=9.144 E(NCS )=0.000 E(NOE )=53.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22253.198 grad(E)=0.605 E(BOND)=699.945 E(ANGL)=232.740 | | E(DIHE)=2830.332 E(IMPR)=49.726 E(VDW )=1894.849 E(ELEC)=-28023.707 | | E(HARM)=0.000 E(CDIH)=9.162 E(NCS )=0.000 E(NOE )=53.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22254.121 grad(E)=0.595 E(BOND)=700.153 E(ANGL)=233.175 | | E(DIHE)=2830.337 E(IMPR)=49.524 E(VDW )=1896.392 E(ELEC)=-28026.517 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=53.710 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22254.146 grad(E)=0.700 E(BOND)=700.226 E(ANGL)=233.283 | | E(DIHE)=2830.340 E(IMPR)=49.576 E(VDW )=1896.697 E(ELEC)=-28027.066 | | E(HARM)=0.000 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=53.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22254.976 grad(E)=0.771 E(BOND)=700.427 E(ANGL)=233.706 | | E(DIHE)=2830.330 E(IMPR)=49.510 E(VDW )=1898.584 E(ELEC)=-28030.206 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=53.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22254.989 grad(E)=0.682 E(BOND)=700.383 E(ANGL)=233.645 | | E(DIHE)=2830.331 E(IMPR)=49.452 E(VDW )=1898.373 E(ELEC)=-28029.859 | | E(HARM)=0.000 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=53.672 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22255.958 grad(E)=0.501 E(BOND)=700.111 E(ANGL)=233.479 | | E(DIHE)=2830.413 E(IMPR)=49.240 E(VDW )=1899.984 E(ELEC)=-28031.824 | | E(HARM)=0.000 E(CDIH)=8.965 E(NCS )=0.000 E(NOE )=53.674 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22255.998 grad(E)=0.603 E(BOND)=700.091 E(ANGL)=233.468 | | E(DIHE)=2830.436 E(IMPR)=49.300 E(VDW )=1900.393 E(ELEC)=-28032.315 | | E(HARM)=0.000 E(CDIH)=8.954 E(NCS )=0.000 E(NOE )=53.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22256.865 grad(E)=0.593 E(BOND)=699.624 E(ANGL)=232.929 | | E(DIHE)=2830.573 E(IMPR)=49.221 E(VDW )=1901.961 E(ELEC)=-28033.871 | | E(HARM)=0.000 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=53.699 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22256.878 grad(E)=0.667 E(BOND)=699.587 E(ANGL)=232.875 | | E(DIHE)=2830.592 E(IMPR)=49.265 E(VDW )=1902.174 E(ELEC)=-28034.080 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=53.703 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22257.573 grad(E)=0.738 E(BOND)=699.549 E(ANGL)=232.447 | | E(DIHE)=2830.524 E(IMPR)=49.344 E(VDW )=1903.993 E(ELEC)=-28036.222 | | E(HARM)=0.000 E(CDIH)=9.067 E(NCS )=0.000 E(NOE )=53.724 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22257.605 grad(E)=0.599 E(BOND)=699.526 E(ANGL)=232.503 | | E(DIHE)=2830.535 E(IMPR)=49.231 E(VDW )=1903.676 E(ELEC)=-28035.853 | | E(HARM)=0.000 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=53.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22258.384 grad(E)=0.485 E(BOND)=699.853 E(ANGL)=232.490 | | E(DIHE)=2830.395 E(IMPR)=49.195 E(VDW )=1904.961 E(ELEC)=-28038.037 | | E(HARM)=0.000 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=53.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22258.493 grad(E)=0.668 E(BOND)=700.114 E(ANGL)=232.538 | | E(DIHE)=2830.322 E(IMPR)=49.331 E(VDW )=1905.659 E(ELEC)=-28039.210 | | E(HARM)=0.000 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=53.704 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22259.223 grad(E)=0.685 E(BOND)=700.928 E(ANGL)=232.880 | | E(DIHE)=2830.252 E(IMPR)=49.181 E(VDW )=1907.737 E(ELEC)=-28042.908 | | E(HARM)=0.000 E(CDIH)=9.037 E(NCS )=0.000 E(NOE )=53.670 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22259.247 grad(E)=0.574 E(BOND)=700.780 E(ANGL)=232.812 | | E(DIHE)=2830.262 E(IMPR)=49.117 E(VDW )=1907.422 E(ELEC)=-28042.352 | | E(HARM)=0.000 E(CDIH)=9.038 E(NCS )=0.000 E(NOE )=53.674 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22260.051 grad(E)=0.394 E(BOND)=700.974 E(ANGL)=232.858 | | E(DIHE)=2830.291 E(IMPR)=48.833 E(VDW )=1908.719 E(ELEC)=-28044.443 | | E(HARM)=0.000 E(CDIH)=9.058 E(NCS )=0.000 E(NOE )=53.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-22260.257 grad(E)=0.536 E(BOND)=701.305 E(ANGL)=232.988 | | E(DIHE)=2830.319 E(IMPR)=48.761 E(VDW )=1909.800 E(ELEC)=-28046.162 | | E(HARM)=0.000 E(CDIH)=9.085 E(NCS )=0.000 E(NOE )=53.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-22261.087 grad(E)=0.689 E(BOND)=701.479 E(ANGL)=232.664 | | E(DIHE)=2830.263 E(IMPR)=48.871 E(VDW )=1911.789 E(ELEC)=-28049.007 | | E(HARM)=0.000 E(CDIH)=9.162 E(NCS )=0.000 E(NOE )=53.692 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22261.090 grad(E)=0.647 E(BOND)=701.454 E(ANGL)=232.675 | | E(DIHE)=2830.266 E(IMPR)=48.836 E(VDW )=1911.668 E(ELEC)=-28048.835 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=53.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22261.680 grad(E)=0.756 E(BOND)=701.752 E(ANGL)=232.554 | | E(DIHE)=2830.132 E(IMPR)=49.002 E(VDW )=1913.631 E(ELEC)=-28051.687 | | E(HARM)=0.000 E(CDIH)=9.199 E(NCS )=0.000 E(NOE )=53.735 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-22261.735 grad(E)=0.569 E(BOND)=701.648 E(ANGL)=232.557 | | E(DIHE)=2830.162 E(IMPR)=48.845 E(VDW )=1913.185 E(ELEC)=-28051.044 | | E(HARM)=0.000 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=53.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22262.456 grad(E)=0.388 E(BOND)=701.735 E(ANGL)=232.580 | | E(DIHE)=2830.091 E(IMPR)=48.760 E(VDW )=1914.382 E(ELEC)=-28052.908 | | E(HARM)=0.000 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=53.736 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22262.606 grad(E)=0.527 E(BOND)=701.901 E(ANGL)=232.659 | | E(DIHE)=2830.045 E(IMPR)=48.875 E(VDW )=1915.240 E(ELEC)=-28054.227 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=53.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22263.458 grad(E)=0.488 E(BOND)=702.081 E(ANGL)=232.848 | | E(DIHE)=2830.070 E(IMPR)=48.790 E(VDW )=1916.979 E(ELEC)=-28057.151 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=53.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22263.482 grad(E)=0.574 E(BOND)=702.164 E(ANGL)=232.912 | | E(DIHE)=2830.076 E(IMPR)=48.831 E(VDW )=1917.324 E(ELEC)=-28057.724 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=53.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-22263.755 grad(E)=1.105 E(BOND)=701.875 E(ANGL)=232.878 | | E(DIHE)=2830.058 E(IMPR)=49.260 E(VDW )=1919.309 E(ELEC)=-28060.162 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=53.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-22264.000 grad(E)=0.611 E(BOND)=701.941 E(ANGL)=232.856 | | E(DIHE)=2830.064 E(IMPR)=48.827 E(VDW )=1918.495 E(ELEC)=-28059.171 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=53.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22264.722 grad(E)=0.389 E(BOND)=701.453 E(ANGL)=232.738 | | E(DIHE)=2829.979 E(IMPR)=48.683 E(VDW )=1919.680 E(ELEC)=-28060.291 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=53.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22264.852 grad(E)=0.493 E(BOND)=701.248 E(ANGL)=232.735 | | E(DIHE)=2829.928 E(IMPR)=48.720 E(VDW )=1920.448 E(ELEC)=-28061.005 | | E(HARM)=0.000 E(CDIH)=9.248 E(NCS )=0.000 E(NOE )=53.827 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22265.541 grad(E)=0.460 E(BOND)=700.887 E(ANGL)=232.793 | | E(DIHE)=2829.720 E(IMPR)=48.799 E(VDW )=1921.810 E(ELEC)=-28062.551 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=53.833 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22265.579 grad(E)=0.577 E(BOND)=700.828 E(ANGL)=232.842 | | E(DIHE)=2829.660 E(IMPR)=48.898 E(VDW )=1922.217 E(ELEC)=-28063.007 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=53.835 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22266.030 grad(E)=0.764 E(BOND)=701.001 E(ANGL)=233.134 | | E(DIHE)=2829.363 E(IMPR)=49.094 E(VDW )=1923.904 E(ELEC)=-28065.447 | | E(HARM)=0.000 E(CDIH)=9.092 E(NCS )=0.000 E(NOE )=53.828 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-22266.106 grad(E)=0.531 E(BOND)=700.916 E(ANGL)=233.029 | | E(DIHE)=2829.444 E(IMPR)=48.910 E(VDW )=1923.438 E(ELEC)=-28064.778 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=53.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22266.682 grad(E)=0.411 E(BOND)=701.186 E(ANGL)=233.104 | | E(DIHE)=2829.346 E(IMPR)=48.906 E(VDW )=1924.365 E(ELEC)=-28066.526 | | E(HARM)=0.000 E(CDIH)=9.116 E(NCS )=0.000 E(NOE )=53.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-22266.749 grad(E)=0.546 E(BOND)=701.370 E(ANGL)=233.174 | | E(DIHE)=2829.301 E(IMPR)=49.012 E(VDW )=1924.809 E(ELEC)=-28067.355 | | E(HARM)=0.000 E(CDIH)=9.123 E(NCS )=0.000 E(NOE )=53.816 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22267.287 grad(E)=0.617 E(BOND)=701.664 E(ANGL)=233.039 | | E(DIHE)=2829.315 E(IMPR)=49.125 E(VDW )=1926.119 E(ELEC)=-28069.515 | | E(HARM)=0.000 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=53.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22267.302 grad(E)=0.525 E(BOND)=701.604 E(ANGL)=233.046 | | E(DIHE)=2829.312 E(IMPR)=49.052 E(VDW )=1925.933 E(ELEC)=-28069.211 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=53.807 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22267.899 grad(E)=0.428 E(BOND)=701.544 E(ANGL)=232.794 | | E(DIHE)=2829.291 E(IMPR)=49.096 E(VDW )=1926.984 E(ELEC)=-28070.539 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=53.796 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22267.919 grad(E)=0.507 E(BOND)=701.558 E(ANGL)=232.756 | | E(DIHE)=2829.288 E(IMPR)=49.165 E(VDW )=1927.217 E(ELEC)=-28070.830 | | E(HARM)=0.000 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=53.794 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-22268.516 grad(E)=0.551 E(BOND)=701.604 E(ANGL)=232.656 | | E(DIHE)=2829.217 E(IMPR)=49.168 E(VDW )=1928.445 E(ELEC)=-28072.486 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=53.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22268.517 grad(E)=0.568 E(BOND)=701.610 E(ANGL)=232.656 | | E(DIHE)=2829.214 E(IMPR)=49.179 E(VDW )=1928.483 E(ELEC)=-28072.538 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=53.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22269.050 grad(E)=0.530 E(BOND)=702.113 E(ANGL)=232.770 | | E(DIHE)=2829.175 E(IMPR)=49.090 E(VDW )=1929.805 E(ELEC)=-28074.881 | | E(HARM)=0.000 E(CDIH)=9.118 E(NCS )=0.000 E(NOE )=53.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22269.057 grad(E)=0.477 E(BOND)=702.052 E(ANGL)=232.751 | | E(DIHE)=2829.179 E(IMPR)=49.063 E(VDW )=1929.676 E(ELEC)=-28074.654 | | E(HARM)=0.000 E(CDIH)=9.116 E(NCS )=0.000 E(NOE )=53.760 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22269.602 grad(E)=0.322 E(BOND)=702.526 E(ANGL)=232.749 | | E(DIHE)=2829.104 E(IMPR)=49.021 E(VDW )=1930.532 E(ELEC)=-28076.453 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=53.751 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22269.719 grad(E)=0.431 E(BOND)=702.965 E(ANGL)=232.804 | | E(DIHE)=2829.053 E(IMPR)=49.099 E(VDW )=1931.158 E(ELEC)=-28077.755 | | E(HARM)=0.000 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=53.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22270.390 grad(E)=0.369 E(BOND)=703.015 E(ANGL)=232.697 | | E(DIHE)=2829.076 E(IMPR)=49.052 E(VDW )=1932.241 E(ELEC)=-28079.358 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=53.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22270.436 grad(E)=0.470 E(BOND)=703.100 E(ANGL)=232.702 | | E(DIHE)=2829.085 E(IMPR)=49.094 E(VDW )=1932.613 E(ELEC)=-28079.900 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=53.712 | | 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= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-22270.738 grad(E)=0.899 E(BOND)=702.630 E(ANGL)=232.414 | | E(DIHE)=2828.991 E(IMPR)=49.449 E(VDW )=1933.888 E(ELEC)=-28080.811 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=53.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-22270.890 grad(E)=0.544 E(BOND)=702.752 E(ANGL)=232.489 | | E(DIHE)=2829.024 E(IMPR)=49.147 E(VDW )=1933.417 E(ELEC)=-28080.480 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=53.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22271.409 grad(E)=0.384 E(BOND)=702.451 E(ANGL)=232.365 | | E(DIHE)=2828.932 E(IMPR)=49.024 E(VDW )=1934.206 E(ELEC)=-28081.066 | | E(HARM)=0.000 E(CDIH)=9.053 E(NCS )=0.000 E(NOE )=53.626 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22271.420 grad(E)=0.437 E(BOND)=702.422 E(ANGL)=232.358 | | E(DIHE)=2828.917 E(IMPR)=49.040 E(VDW )=1934.340 E(ELEC)=-28081.164 | | E(HARM)=0.000 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=53.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22271.898 grad(E)=0.341 E(BOND)=702.434 E(ANGL)=232.418 | | E(DIHE)=2828.934 E(IMPR)=48.835 E(VDW )=1934.847 E(ELEC)=-28082.064 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=53.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22271.971 grad(E)=0.473 E(BOND)=702.496 E(ANGL)=232.487 | | E(DIHE)=2828.948 E(IMPR)=48.818 E(VDW )=1935.141 E(ELEC)=-28082.577 | | E(HARM)=0.000 E(CDIH)=9.143 E(NCS )=0.000 E(NOE )=53.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-22272.308 grad(E)=0.727 E(BOND)=702.737 E(ANGL)=232.785 | | E(DIHE)=2828.885 E(IMPR)=48.923 E(VDW )=1935.841 E(ELEC)=-28084.219 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=53.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-22272.368 grad(E)=0.508 E(BOND)=702.641 E(ANGL)=232.684 | | E(DIHE)=2828.902 E(IMPR)=48.791 E(VDW )=1935.643 E(ELEC)=-28083.760 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=53.556 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22272.841 grad(E)=0.372 E(BOND)=702.686 E(ANGL)=232.782 | | E(DIHE)=2828.822 E(IMPR)=48.797 E(VDW )=1936.116 E(ELEC)=-28084.741 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=53.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22272.859 grad(E)=0.444 E(BOND)=702.720 E(ANGL)=232.819 | | E(DIHE)=2828.804 E(IMPR)=48.852 E(VDW )=1936.231 E(ELEC)=-28084.975 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=53.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22273.319 grad(E)=0.385 E(BOND)=702.553 E(ANGL)=232.605 | | E(DIHE)=2828.766 E(IMPR)=48.909 E(VDW )=1936.655 E(ELEC)=-28085.449 | | E(HARM)=0.000 E(CDIH)=9.095 E(NCS )=0.000 E(NOE )=53.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-22273.344 grad(E)=0.481 E(BOND)=702.533 E(ANGL)=232.558 | | E(DIHE)=2828.755 E(IMPR)=48.984 E(VDW )=1936.784 E(ELEC)=-28085.590 | | E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=53.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22273.748 grad(E)=0.503 E(BOND)=702.523 E(ANGL)=232.225 | | E(DIHE)=2828.665 E(IMPR)=49.093 E(VDW )=1937.286 E(ELEC)=-28086.212 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=53.568 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22273.759 grad(E)=0.425 E(BOND)=702.510 E(ANGL)=232.265 | | E(DIHE)=2828.678 E(IMPR)=49.033 E(VDW )=1937.212 E(ELEC)=-28086.123 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=53.565 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22274.188 grad(E)=0.356 E(BOND)=702.686 E(ANGL)=232.196 | | E(DIHE)=2828.672 E(IMPR)=48.982 E(VDW )=1937.505 E(ELEC)=-28086.977 | | E(HARM)=0.000 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=53.596 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22274.241 grad(E)=0.487 E(BOND)=702.819 E(ANGL)=232.189 | | E(DIHE)=2828.671 E(IMPR)=49.032 E(VDW )=1937.654 E(ELEC)=-28087.401 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=53.612 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22274.534 grad(E)=0.625 E(BOND)=703.228 E(ANGL)=232.330 | | E(DIHE)=2828.740 E(IMPR)=49.116 E(VDW )=1938.111 E(ELEC)=-28088.914 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=53.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-22274.587 grad(E)=0.431 E(BOND)=703.091 E(ANGL)=232.277 | | E(DIHE)=2828.720 E(IMPR)=48.997 E(VDW )=1937.981 E(ELEC)=-28088.490 | | E(HARM)=0.000 E(CDIH)=9.180 E(NCS )=0.000 E(NOE )=53.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22274.995 grad(E)=0.297 E(BOND)=703.088 E(ANGL)=232.314 | | E(DIHE)=2828.729 E(IMPR)=48.951 E(VDW )=1938.263 E(ELEC)=-28089.146 | | E(HARM)=0.000 E(CDIH)=9.108 E(NCS )=0.000 E(NOE )=53.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-22275.118 grad(E)=0.409 E(BOND)=703.175 E(ANGL)=232.403 | | E(DIHE)=2828.741 E(IMPR)=49.002 E(VDW )=1938.532 E(ELEC)=-28089.756 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=53.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-22275.480 grad(E)=0.590 E(BOND)=703.049 E(ANGL)=232.330 | | E(DIHE)=2828.695 E(IMPR)=49.003 E(VDW )=1938.960 E(ELEC)=-28090.400 | | E(HARM)=0.000 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=53.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-22275.500 grad(E)=0.477 E(BOND)=703.053 E(ANGL)=232.331 | | E(DIHE)=2828.703 E(IMPR)=48.950 E(VDW )=1938.880 E(ELEC)=-28090.282 | | E(HARM)=0.000 E(CDIH)=9.060 E(NCS )=0.000 E(NOE )=53.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22275.894 grad(E)=0.400 E(BOND)=702.861 E(ANGL)=232.097 | | E(DIHE)=2828.660 E(IMPR)=48.916 E(VDW )=1939.165 E(ELEC)=-28090.600 | | E(HARM)=0.000 E(CDIH)=9.138 E(NCS )=0.000 E(NOE )=53.870 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22275.895 grad(E)=0.415 E(BOND)=702.857 E(ANGL)=232.090 | | E(DIHE)=2828.658 E(IMPR)=48.923 E(VDW )=1939.175 E(ELEC)=-28090.611 | | E(HARM)=0.000 E(CDIH)=9.141 E(NCS )=0.000 E(NOE )=53.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22276.301 grad(E)=0.288 E(BOND)=702.745 E(ANGL)=232.016 | | E(DIHE)=2828.631 E(IMPR)=48.904 E(VDW )=1939.396 E(ELEC)=-28091.082 | | E(HARM)=0.000 E(CDIH)=9.175 E(NCS )=0.000 E(NOE )=53.913 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-22276.383 grad(E)=0.387 E(BOND)=702.729 E(ANGL)=232.000 | | E(DIHE)=2828.615 E(IMPR)=48.982 E(VDW )=1939.553 E(ELEC)=-28091.405 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-22276.885 grad(E)=0.339 E(BOND)=702.752 E(ANGL)=232.210 | | E(DIHE)=2828.680 E(IMPR)=48.985 E(VDW )=1939.862 E(ELEC)=-28092.471 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=53.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-22276.900 grad(E)=0.399 E(BOND)=702.787 E(ANGL)=232.271 | | E(DIHE)=2828.694 E(IMPR)=49.017 E(VDW )=1939.926 E(ELEC)=-28092.685 | | E(HARM)=0.000 E(CDIH)=9.112 E(NCS )=0.000 E(NOE )=53.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-22277.121 grad(E)=0.764 E(BOND)=702.778 E(ANGL)=232.156 | | E(DIHE)=2828.594 E(IMPR)=49.360 E(VDW )=1940.182 E(ELEC)=-28093.343 | | E(HARM)=0.000 E(CDIH)=9.165 E(NCS )=0.000 E(NOE )=53.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-22277.229 grad(E)=0.465 E(BOND)=702.745 E(ANGL)=232.176 | | E(DIHE)=2828.630 E(IMPR)=49.112 E(VDW )=1940.086 E(ELEC)=-28093.105 | | E(HARM)=0.000 E(CDIH)=9.144 E(NCS )=0.000 E(NOE )=53.983 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22277.605 grad(E)=0.337 E(BOND)=702.618 E(ANGL)=231.905 | | E(DIHE)=2828.541 E(IMPR)=49.085 E(VDW )=1940.211 E(ELEC)=-28093.172 | | E(HARM)=0.000 E(CDIH)=9.230 E(NCS )=0.000 E(NOE )=53.976 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.613 grad(E)=0.385 E(BOND)=702.611 E(ANGL)=231.869 | | E(DIHE)=2828.526 E(IMPR)=49.110 E(VDW )=1940.233 E(ELEC)=-28093.182 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=53.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22277.958 grad(E)=0.334 E(BOND)=702.423 E(ANGL)=231.626 | | E(DIHE)=2828.505 E(IMPR)=49.062 E(VDW )=1940.343 E(ELEC)=-28093.140 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=53.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22277.999 grad(E)=0.458 E(BOND)=702.364 E(ANGL)=231.528 | | E(DIHE)=2828.495 E(IMPR)=49.108 E(VDW )=1940.398 E(ELEC)=-28093.119 | | E(HARM)=0.000 E(CDIH)=9.274 E(NCS )=0.000 E(NOE )=53.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22278.335 grad(E)=0.446 E(BOND)=702.443 E(ANGL)=231.402 | | E(DIHE)=2828.448 E(IMPR)=49.095 E(VDW )=1940.525 E(ELEC)=-28093.428 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=53.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22278.341 grad(E)=0.391 E(BOND)=702.424 E(ANGL)=231.411 | | E(DIHE)=2828.453 E(IMPR)=49.069 E(VDW )=1940.509 E(ELEC)=-28093.392 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | 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 | ------------------------------------------------------------------------------- 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. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.873 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.818 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.490 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.220 E(NOE)= 2.428 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.930 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.220 E(NOE)= 2.413 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 4.000 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.300 E(NOE)= 4.487 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.347 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.267 E(NOE)= 3.566 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 6 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 6 of 1455 NOEs X-PLOR> evaluate ($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 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.956 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.156 E(NOE)= 1.216 ========== 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)= 0.884 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.974 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.114 E(NOE)= 0.652 ========== 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)= 2.873 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.233 ========== spectrum 1 restraint 61 ========== 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)= 0.672 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.818 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.257 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.147 E(NOE)= 1.074 ========== spectrum 1 restraint 97 ========== 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)= 1.257 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.584 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.134 E(NOE)= 0.894 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.596 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.146 E(NOE)= 1.071 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.624 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 133 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB2 R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.170 E(NOE)= 1.444 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.644 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.559 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.139 E(NOE)= 0.967 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.490 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.220 E(NOE)= 2.428 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.336 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.166 E(NOE)= 1.378 ========== spectrum 1 restraint 217 ========== set-i-atoms 92 MET HB2 set-j-atoms 93 PRO HA R= 3.977 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.117 E(NOE)= 0.685 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.691 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.924 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.154 E(NOE)= 1.188 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.930 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.220 E(NOE)= 2.413 ========== spectrum 1 restraint 289 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.934 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.144 E(NOE)= 1.033 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 4.000 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.300 E(NOE)= 4.487 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.516 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.156 E(NOE)= 1.215 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.811 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.980 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.154 E(NOE)= 1.181 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.119 E(NOE)= 0.703 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.641 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.191 E(NOE)= 1.832 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.865 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.105 E(NOE)= 0.556 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.347 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.267 E(NOE)= 3.566 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 33 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 33 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 33.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.272299E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 45 PHE N 45 PHE CA 45 PHE C 46 THR N Dihedral= 113.380 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.620 Range= 13.000 Exponent= 2 ======================================== 45 PHE C 46 THR N 46 THR CA 46 THR C Dihedral= -160.524 Energy= 0.009 C= 1.000 Equil= -139.000 Delta= 5.524 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 2 RMS deviation= 0.906 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.905595 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 31 N | 31 CA ) 1.404 1.458 -0.054 0.719 250.000 ( 39 C | 40 N ) 1.277 1.329 -0.052 0.683 250.000 ( 97 N | 97 CA ) 1.407 1.458 -0.051 0.655 250.000 ( 123 N | 123 CA ) 1.402 1.458 -0.056 0.779 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187589E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 C | 18 N | 18 HN ) 114.196 119.249 -5.053 0.389 50.000 ( 22 HE2 | 22 NE2 | 22 CE1 ) 118.956 125.190 -6.233 0.592 50.000 ( 30 HN | 30 N | 30 CA ) 113.535 119.237 -5.702 0.495 50.000 ( 30 CB | 30 CG | 30 HG1 ) 103.667 108.724 -5.057 0.389 50.000 ( 31 HN | 31 N | 31 CA ) 113.338 119.237 -5.899 0.530 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.304 109.283 -5.979 0.545 50.000 ( 30 C | 31 N | 31 HN ) 125.675 119.249 6.426 0.629 50.000 ( 35 HB2 | 35 CB | 35 CG ) 113.751 108.588 5.163 0.406 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.860 108.693 5.167 0.407 50.000 ( 40 N | 40 CA | 40 C ) 105.394 111.140 -5.746 2.514 250.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.866 120.002 -5.135 0.402 50.000 ( 63 CB | 63 CG | 63 HG ) 97.288 109.249 -11.961 2.179 50.000 ( 63 HG | 63 CG | 63 CD1 ) 113.843 108.128 5.715 0.497 50.000 ( 65 HZ1 | 65 NZ | 65 HZ2 ) 102.467 108.199 -5.732 0.500 50.000 ( 74 N | 74 CA | 74 C ) 104.809 111.140 -6.331 3.052 250.000 ( 74 CA | 74 CB | 74 CG ) 120.646 114.059 6.588 3.305 250.000 ( 80 HN | 80 N | 80 CA ) 113.824 119.237 -5.412 0.446 50.000 ( 94 CA | 94 CB | 94 HB ) 103.257 108.278 -5.020 0.384 50.000 ( 97 HN | 97 N | 97 CA ) 113.784 119.237 -5.453 0.453 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 115.527 109.469 6.058 0.559 50.000 ( 100 N | 100 CA | 100 HA ) 101.266 108.051 -6.784 0.701 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.335 109.283 -6.948 0.735 50.000 ( 123 HN | 123 N | 123 CA ) 111.082 119.237 -8.155 1.013 50.000 ( 122 C | 123 N | 123 HN ) 127.068 119.249 7.819 0.931 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.048 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04788 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 40 CA | 40 C | 41 N | 41 CA ) -173.952 180.000 -6.048 1.114 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.831 180.000 6.169 1.159 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.615 180.000 5.385 0.883 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 174.075 180.000 5.925 1.070 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.713 180.000 -5.287 0.851 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.970 180.000 -5.030 0.771 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.233 180.000 5.767 1.013 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 174.085 180.000 5.915 1.066 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.475 180.000 -5.525 0.930 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.405 180.000 -5.595 0.953 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 170.245 180.000 9.755 2.899 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.663 180.000 7.337 1.640 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.079 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.07875 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4038 atoms have been selected out of 5998 SELRPN: 4038 atoms have been selected out of 5998 SELRPN: 4038 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5998 SELRPN: 1960 atoms have been selected out of 5998 SELRPN: 1960 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 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 5998 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12114 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22427.134 grad(E)=2.495 E(BOND)=702.424 E(ANGL)=129.857 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1940.509 E(ELEC)=-28093.392 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.3893 ----------------------- | Etotal =4058.733 grad(E)=113.487 E(BOND)=10293.296 E(ANGL)=16997.278 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=2600.080 E(ELEC)=-28725.389 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-22427.228 grad(E)=2.498 E(BOND)=703.304 E(ANGL)=130.344 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1940.425 E(ELEC)=-28094.769 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22427.391 grad(E)=2.496 E(BOND)=703.398 E(ANGL)=130.180 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1940.258 E(ELEC)=-28094.695 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-22427.576 grad(E)=2.505 E(BOND)=703.808 E(ANGL)=129.807 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1939.833 E(ELEC)=-28094.491 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22428.154 grad(E)=2.498 E(BOND)=703.854 E(ANGL)=129.640 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1939.340 E(ELEC)=-28094.455 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-22428.612 grad(E)=2.496 E(BOND)=704.334 E(ANGL)=129.393 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1938.545 E(ELEC)=-28094.351 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-22428.071 grad(E)=2.590 E(BOND)=705.450 E(ANGL)=133.930 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1937.854 E(ELEC)=-28098.773 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-22428.726 grad(E)=2.498 E(BOND)=704.593 E(ANGL)=130.533 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1938.333 E(ELEC)=-28095.652 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22428.904 grad(E)=2.494 E(BOND)=702.828 E(ANGL)=130.336 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1937.961 E(ELEC)=-28093.495 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-22428.986 grad(E)=2.496 E(BOND)=700.650 E(ANGL)=130.116 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1937.486 E(ELEC)=-28090.705 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0009 ----------------------- | Etotal =-22429.294 grad(E)=2.495 E(BOND)=700.139 E(ANGL)=129.750 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1936.871 E(ELEC)=-28089.521 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0027 ----------------------- | Etotal =-22429.679 grad(E)=2.512 E(BOND)=698.958 E(ANGL)=128.765 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1935.163 E(ELEC)=-28086.032 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-22429.940 grad(E)=2.532 E(BOND)=706.090 E(ANGL)=133.050 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1933.306 E(ELEC)=-28095.853 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0003 ----------------------- | Etotal =-22430.105 grad(E)=2.504 E(BOND)=703.276 E(ANGL)=131.254 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1933.991 E(ELEC)=-28092.094 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-22430.370 grad(E)=2.494 E(BOND)=702.743 E(ANGL)=129.851 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1933.187 E(ELEC)=-28089.618 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-22430.370 grad(E)=2.494 E(BOND)=702.742 E(ANGL)=129.847 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1933.185 E(ELEC)=-28089.610 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22430.452 grad(E)=2.494 E(BOND)=702.702 E(ANGL)=129.756 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1933.053 E(ELEC)=-28089.431 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0042 ----------------------- | Etotal =-22430.916 grad(E)=2.509 E(BOND)=702.454 E(ANGL)=129.064 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1931.905 E(ELEC)=-28087.805 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0019 ----------------------- | Etotal =-22430.964 grad(E)=2.525 E(BOND)=702.404 E(ANGL)=128.828 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1931.417 E(ELEC)=-28087.081 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-22431.609 grad(E)=2.497 E(BOND)=704.849 E(ANGL)=129.945 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1929.822 E(ELEC)=-28089.692 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22431.614 grad(E)=2.498 E(BOND)=705.097 E(ANGL)=130.077 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1929.681 E(ELEC)=-28089.935 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-22431.796 grad(E)=2.494 E(BOND)=703.740 E(ANGL)=129.795 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1929.295 E(ELEC)=-28088.093 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-22431.830 grad(E)=2.495 E(BOND)=702.921 E(ANGL)=129.617 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1929.045 E(ELEC)=-28086.880 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-22431.974 grad(E)=2.495 E(BOND)=702.299 E(ANGL)=130.216 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1928.652 E(ELEC)=-28086.608 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-22432.014 grad(E)=2.503 E(BOND)=701.798 E(ANGL)=130.779 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1928.315 E(ELEC)=-28086.373 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-22432.287 grad(E)=2.497 E(BOND)=699.623 E(ANGL)=130.570 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1927.422 E(ELEC)=-28083.369 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-22432.370 grad(E)=2.502 E(BOND)=697.668 E(ANGL)=130.445 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1926.600 E(ELEC)=-28080.550 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-22432.824 grad(E)=2.498 E(BOND)=697.893 E(ANGL)=129.882 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1925.094 E(ELEC)=-28079.160 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-22432.879 grad(E)=2.504 E(BOND)=698.109 E(ANGL)=129.640 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1924.371 E(ELEC)=-28078.466 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0010 ----------------------- | Etotal =-22433.282 grad(E)=2.500 E(BOND)=704.795 E(ANGL)=131.011 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1922.798 E(ELEC)=-28085.353 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-22433.300 grad(E)=2.497 E(BOND)=703.579 E(ANGL)=130.756 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1923.062 E(ELEC)=-28084.164 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-22433.243 grad(E)=2.517 E(BOND)=700.970 E(ANGL)=127.700 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1922.411 E(ELEC)=-28077.791 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-22433.376 grad(E)=2.495 E(BOND)=702.437 E(ANGL)=129.367 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1922.780 E(ELEC)=-28081.427 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-22433.470 grad(E)=2.495 E(BOND)=702.463 E(ANGL)=129.352 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1922.616 E(ELEC)=-28081.368 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0031 ----------------------- | Etotal =-22434.094 grad(E)=2.498 E(BOND)=702.845 E(ANGL)=129.248 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1921.177 E(ELEC)=-28080.831 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0033 ----------------------- | Etotal =-22434.313 grad(E)=2.510 E(BOND)=703.525 E(ANGL)=129.194 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1919.759 E(ELEC)=-28080.258 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-22434.064 grad(E)=2.576 E(BOND)=706.484 E(ANGL)=133.583 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1917.511 E(ELEC)=-28085.108 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-22434.727 grad(E)=2.504 E(BOND)=704.590 E(ANGL)=130.900 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1918.724 E(ELEC)=-28082.407 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-22434.881 grad(E)=2.501 E(BOND)=701.284 E(ANGL)=129.155 | | E(DIHE)=2828.453 E(IMPR)=1.829 E(VDW )=1918.126 E(ELEC)=-28076.913 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | 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 | ------------------------------------------------------------------------------- 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 5998 X-PLOR> vector do (refx=x) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5998 SELRPN: 0 atoms have been selected out of 5998 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17994 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 817869 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 =-24697.644 grad(E)=2.259 E(BOND)=701.284 E(ANGL)=129.155 | | E(DIHE)=565.691 E(IMPR)=1.829 E(VDW )=1918.126 E(ELEC)=-28076.913 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=53.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24706.763 grad(E)=1.904 E(BOND)=698.476 E(ANGL)=130.062 | | E(DIHE)=565.933 E(IMPR)=1.920 E(VDW )=1916.336 E(ELEC)=-28081.224 | | E(HARM)=0.010 E(CDIH)=7.969 E(NCS )=0.000 E(NOE )=53.755 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24726.247 grad(E)=2.282 E(BOND)=699.165 E(ANGL)=139.923 | | E(DIHE)=567.181 E(IMPR)=2.527 E(VDW )=1908.322 E(ELEC)=-28101.325 | | E(HARM)=0.332 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=52.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24755.924 grad(E)=1.720 E(BOND)=688.934 E(ANGL)=152.393 | | E(DIHE)=567.687 E(IMPR)=4.378 E(VDW )=1898.816 E(ELEC)=-28121.634 | | E(HARM)=1.467 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=47.468 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24755.985 grad(E)=1.809 E(BOND)=689.358 E(ANGL)=153.267 | | E(DIHE)=567.715 E(IMPR)=4.492 E(VDW )=1898.398 E(ELEC)=-28122.596 | | E(HARM)=1.546 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=47.227 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24779.758 grad(E)=1.538 E(BOND)=687.349 E(ANGL)=159.475 | | E(DIHE)=568.882 E(IMPR)=6.938 E(VDW )=1887.541 E(ELEC)=-28139.595 | | E(HARM)=2.954 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=43.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24782.472 grad(E)=2.050 E(BOND)=691.231 E(ANGL)=164.426 | | E(DIHE)=569.486 E(IMPR)=8.381 E(VDW )=1882.821 E(ELEC)=-28147.596 | | E(HARM)=3.880 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=41.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24795.774 grad(E)=2.210 E(BOND)=695.014 E(ANGL)=170.966 | | E(DIHE)=570.770 E(IMPR)=13.833 E(VDW )=1866.405 E(ELEC)=-28162.858 | | E(HARM)=7.567 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=37.883 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24800.304 grad(E)=1.393 E(BOND)=687.812 E(ANGL)=167.251 | | E(DIHE)=570.314 E(IMPR)=11.820 E(VDW )=1871.563 E(ELEC)=-28157.808 | | E(HARM)=6.131 E(CDIH)=3.624 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24811.946 grad(E)=1.075 E(BOND)=685.930 E(ANGL)=168.850 | | E(DIHE)=570.556 E(IMPR)=13.444 E(VDW )=1867.406 E(ELEC)=-28166.435 | | E(HARM)=7.246 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=38.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24813.726 grad(E)=1.483 E(BOND)=687.908 E(ANGL)=170.831 | | E(DIHE)=570.707 E(IMPR)=14.451 E(VDW )=1865.157 E(ELEC)=-28171.363 | | E(HARM)=7.984 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=37.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24823.916 grad(E)=1.586 E(BOND)=687.909 E(ANGL)=172.936 | | E(DIHE)=571.366 E(IMPR)=18.887 E(VDW )=1860.113 E(ELEC)=-28185.585 | | E(HARM)=11.242 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=35.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24824.567 grad(E)=1.256 E(BOND)=686.477 E(ANGL)=171.805 | | E(DIHE)=571.227 E(IMPR)=17.952 E(VDW )=1861.007 E(ELEC)=-28182.797 | | E(HARM)=10.527 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=35.630 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24834.020 grad(E)=1.004 E(BOND)=686.561 E(ANGL)=175.364 | | E(DIHE)=571.871 E(IMPR)=21.441 E(VDW )=1857.848 E(ELEC)=-28197.412 | | E(HARM)=13.434 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=33.815 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24834.690 grad(E)=1.243 E(BOND)=687.907 E(ANGL)=177.295 | | E(DIHE)=572.109 E(IMPR)=22.748 E(VDW )=1856.897 E(ELEC)=-28202.492 | | E(HARM)=14.566 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=33.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24843.529 grad(E)=1.236 E(BOND)=684.152 E(ANGL)=182.781 | | E(DIHE)=572.656 E(IMPR)=26.216 E(VDW )=1856.418 E(ELEC)=-28219.430 | | E(HARM)=18.283 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=32.448 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24843.676 grad(E)=1.085 E(BOND)=683.862 E(ANGL)=181.943 | | E(DIHE)=572.590 E(IMPR)=25.802 E(VDW )=1856.431 E(ELEC)=-28217.510 | | E(HARM)=17.823 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=32.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24851.229 grad(E)=0.918 E(BOND)=680.804 E(ANGL)=183.223 | | E(DIHE)=572.976 E(IMPR)=27.006 E(VDW )=1856.487 E(ELEC)=-28226.594 | | E(HARM)=19.951 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=32.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24851.347 grad(E)=1.034 E(BOND)=680.929 E(ANGL)=183.621 | | E(DIHE)=573.034 E(IMPR)=27.187 E(VDW )=1856.525 E(ELEC)=-28227.877 | | E(HARM)=20.281 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=32.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24857.848 grad(E)=1.062 E(BOND)=683.828 E(ANGL)=185.953 | | E(DIHE)=573.523 E(IMPR)=29.168 E(VDW )=1854.184 E(ELEC)=-28242.936 | | E(HARM)=23.602 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=32.069 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24857.860 grad(E)=1.018 E(BOND)=683.531 E(ANGL)=185.797 | | E(DIHE)=573.502 E(IMPR)=29.082 E(VDW )=1854.271 E(ELEC)=-28242.316 | | E(HARM)=23.454 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=32.085 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24864.180 grad(E)=0.949 E(BOND)=682.424 E(ANGL)=184.116 | | E(DIHE)=573.791 E(IMPR)=30.714 E(VDW )=1851.710 E(ELEC)=-28248.160 | | E(HARM)=26.928 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=31.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24864.181 grad(E)=0.937 E(BOND)=682.390 E(ANGL)=184.117 | | E(DIHE)=573.787 E(IMPR)=30.692 E(VDW )=1851.740 E(ELEC)=-28248.085 | | E(HARM)=26.880 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=31.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24870.908 grad(E)=0.796 E(BOND)=681.337 E(ANGL)=185.592 | | E(DIHE)=574.051 E(IMPR)=30.626 E(VDW )=1849.496 E(ELEC)=-28255.546 | | E(HARM)=29.012 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=32.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-24871.227 grad(E)=0.979 E(BOND)=681.933 E(ANGL)=186.386 | | E(DIHE)=574.128 E(IMPR)=30.628 E(VDW )=1848.949 E(ELEC)=-28257.552 | | E(HARM)=29.647 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=32.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-24874.971 grad(E)=1.357 E(BOND)=682.269 E(ANGL)=187.174 | | E(DIHE)=574.388 E(IMPR)=30.465 E(VDW )=1847.107 E(ELEC)=-28264.577 | | E(HARM)=32.786 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=33.107 | | 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= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-24876.061 grad(E)=0.862 E(BOND)=680.675 E(ANGL)=186.411 | | E(DIHE)=574.298 E(IMPR)=30.492 E(VDW )=1847.626 E(ELEC)=-28262.327 | | E(HARM)=31.707 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=32.861 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24880.531 grad(E)=0.625 E(BOND)=679.354 E(ANGL)=186.366 | | E(DIHE)=574.648 E(IMPR)=31.116 E(VDW )=1846.222 E(ELEC)=-28267.256 | | E(HARM)=34.025 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=32.752 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24880.852 grad(E)=0.763 E(BOND)=679.591 E(ANGL)=186.678 | | E(DIHE)=574.774 E(IMPR)=31.351 E(VDW )=1845.774 E(ELEC)=-28268.982 | | E(HARM)=34.889 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=32.723 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24883.912 grad(E)=0.938 E(BOND)=680.754 E(ANGL)=189.591 | | E(DIHE)=575.352 E(IMPR)=32.213 E(VDW )=1844.745 E(ELEC)=-28278.626 | | E(HARM)=37.536 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=32.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24884.038 grad(E)=0.775 E(BOND)=680.134 E(ANGL)=188.973 | | E(DIHE)=575.254 E(IMPR)=32.064 E(VDW )=1844.901 E(ELEC)=-28277.024 | | E(HARM)=37.078 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=32.309 | | 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= 0.0006 ----------------------- | Etotal =-24887.889 grad(E)=0.576 E(BOND)=678.709 E(ANGL)=190.606 | | E(DIHE)=575.684 E(IMPR)=32.719 E(VDW )=1844.466 E(ELEC)=-28283.177 | | E(HARM)=39.153 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=31.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24888.064 grad(E)=0.697 E(BOND)=678.810 E(ANGL)=191.252 | | E(DIHE)=575.800 E(IMPR)=32.904 E(VDW )=1844.376 E(ELEC)=-28284.799 | | E(HARM)=39.730 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=31.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24890.934 grad(E)=0.770 E(BOND)=679.721 E(ANGL)=195.274 | | E(DIHE)=576.368 E(IMPR)=33.769 E(VDW )=1843.085 E(ELEC)=-28294.453 | | E(HARM)=42.047 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=31.007 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24890.951 grad(E)=0.716 E(BOND)=679.512 E(ANGL)=194.930 | | E(DIHE)=576.325 E(IMPR)=33.703 E(VDW )=1843.173 E(ELEC)=-28293.750 | | E(HARM)=41.871 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=31.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24893.913 grad(E)=0.624 E(BOND)=678.584 E(ANGL)=196.012 | | E(DIHE)=576.762 E(IMPR)=34.635 E(VDW )=1841.369 E(ELEC)=-28298.020 | | E(HARM)=44.060 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=30.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24893.914 grad(E)=0.634 E(BOND)=678.599 E(ANGL)=196.043 | | E(DIHE)=576.770 E(IMPR)=34.652 E(VDW )=1841.339 E(ELEC)=-28298.096 | | E(HARM)=44.101 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=30.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24896.461 grad(E)=0.623 E(BOND)=678.506 E(ANGL)=195.835 | | E(DIHE)=577.161 E(IMPR)=35.250 E(VDW )=1839.897 E(ELEC)=-28300.939 | | E(HARM)=45.624 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=29.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24896.482 grad(E)=0.678 E(BOND)=678.639 E(ANGL)=195.865 | | E(DIHE)=577.201 E(IMPR)=35.312 E(VDW )=1839.762 E(ELEC)=-28301.220 | | E(HARM)=45.781 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=29.812 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24899.156 grad(E)=0.601 E(BOND)=678.137 E(ANGL)=196.367 | | E(DIHE)=577.501 E(IMPR)=35.664 E(VDW )=1838.334 E(ELEC)=-28304.316 | | E(HARM)=47.161 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=29.672 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17994 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24946.317 grad(E)=0.611 E(BOND)=678.137 E(ANGL)=196.367 | | E(DIHE)=577.501 E(IMPR)=35.664 E(VDW )=1838.334 E(ELEC)=-28304.316 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=29.672 | | 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= 2 ------ stepsize= 0.0015 ----------------------- | Etotal =-24936.899 grad(E)=2.562 E(BOND)=686.607 E(ANGL)=197.589 | | E(DIHE)=577.713 E(IMPR)=36.246 E(VDW )=1838.488 E(ELEC)=-28307.201 | | E(HARM)=0.101 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=29.906 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24947.624 grad(E)=0.475 E(BOND)=677.422 E(ANGL)=196.222 | | E(DIHE)=577.550 E(IMPR)=35.807 E(VDW )=1838.358 E(ELEC)=-28305.058 | | E(HARM)=0.007 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=29.728 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24948.843 grad(E)=0.341 E(BOND)=677.292 E(ANGL)=196.589 | | E(DIHE)=577.588 E(IMPR)=36.009 E(VDW )=1838.569 E(ELEC)=-28307.077 | | E(HARM)=0.021 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=29.849 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-24949.381 grad(E)=0.491 E(BOND)=677.661 E(ANGL)=197.308 | | E(DIHE)=577.638 E(IMPR)=36.266 E(VDW )=1838.846 E(ELEC)=-28309.579 | | E(HARM)=0.057 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=30.005 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24951.379 grad(E)=0.516 E(BOND)=676.931 E(ANGL)=197.612 | | E(DIHE)=577.726 E(IMPR)=36.895 E(VDW )=1838.629 E(ELEC)=-28312.109 | | E(HARM)=0.175 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=30.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24951.417 grad(E)=0.592 E(BOND)=676.975 E(ANGL)=197.733 | | E(DIHE)=577.741 E(IMPR)=36.998 E(VDW )=1838.602 E(ELEC)=-28312.512 | | E(HARM)=0.202 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=30.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24953.665 grad(E)=0.540 E(BOND)=677.148 E(ANGL)=197.951 | | E(DIHE)=577.918 E(IMPR)=37.680 E(VDW )=1837.589 E(ELEC)=-28315.834 | | E(HARM)=0.458 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=31.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24953.695 grad(E)=0.603 E(BOND)=677.320 E(ANGL)=198.047 | | E(DIHE)=577.941 E(IMPR)=37.772 E(VDW )=1837.466 E(ELEC)=-28316.267 | | E(HARM)=0.501 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=31.083 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24956.045 grad(E)=0.584 E(BOND)=677.515 E(ANGL)=198.434 | | E(DIHE)=578.171 E(IMPR)=38.613 E(VDW )=1835.741 E(ELEC)=-28319.235 | | E(HARM)=0.979 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=31.620 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24956.046 grad(E)=0.599 E(BOND)=677.557 E(ANGL)=198.460 | | E(DIHE)=578.178 E(IMPR)=38.637 E(VDW )=1835.695 E(ELEC)=-28319.318 | | E(HARM)=0.996 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=31.635 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24958.177 grad(E)=0.640 E(BOND)=677.642 E(ANGL)=199.563 | | E(DIHE)=578.521 E(IMPR)=39.664 E(VDW )=1834.021 E(ELEC)=-28323.414 | | E(HARM)=1.687 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=31.904 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24958.191 grad(E)=0.592 E(BOND)=677.533 E(ANGL)=199.446 | | E(DIHE)=578.495 E(IMPR)=39.585 E(VDW )=1834.141 E(ELEC)=-28323.107 | | E(HARM)=1.627 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=31.883 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24960.585 grad(E)=0.551 E(BOND)=677.661 E(ANGL)=201.222 | | E(DIHE)=578.877 E(IMPR)=40.560 E(VDW )=1833.069 E(ELEC)=-28328.399 | | E(HARM)=2.412 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=31.771 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24960.635 grad(E)=0.635 E(BOND)=677.911 E(ANGL)=201.593 | | E(DIHE)=578.943 E(IMPR)=40.728 E(VDW )=1832.898 E(ELEC)=-28329.292 | | E(HARM)=2.563 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=31.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24963.563 grad(E)=0.544 E(BOND)=677.712 E(ANGL)=203.128 | | E(DIHE)=579.441 E(IMPR)=41.921 E(VDW )=1832.261 E(ELEC)=-28335.475 | | E(HARM)=3.715 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=31.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24963.679 grad(E)=0.658 E(BOND)=677.989 E(ANGL)=203.633 | | E(DIHE)=579.564 E(IMPR)=42.217 E(VDW )=1832.126 E(ELEC)=-28336.971 | | E(HARM)=4.034 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=31.264 | | 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= 18 ------ stepsize= 0.0008 ----------------------- | Etotal =-24966.080 grad(E)=0.775 E(BOND)=678.695 E(ANGL)=205.846 | | E(DIHE)=580.290 E(IMPR)=43.433 E(VDW )=1831.330 E(ELEC)=-28344.539 | | E(HARM)=5.858 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=30.714 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24966.189 grad(E)=0.634 E(BOND)=678.237 E(ANGL)=205.357 | | E(DIHE)=580.163 E(IMPR)=43.218 E(VDW )=1831.454 E(ELEC)=-28343.233 | | E(HARM)=5.513 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=30.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24968.537 grad(E)=0.569 E(BOND)=677.489 E(ANGL)=206.275 | | E(DIHE)=580.683 E(IMPR)=43.968 E(VDW )=1830.947 E(ELEC)=-28347.714 | | E(HARM)=7.075 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=30.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24968.537 grad(E)=0.572 E(BOND)=677.492 E(ANGL)=206.283 | | E(DIHE)=580.686 E(IMPR)=43.973 E(VDW )=1830.944 E(ELEC)=-28347.741 | | E(HARM)=7.085 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=30.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24970.386 grad(E)=0.616 E(BOND)=677.587 E(ANGL)=206.781 | | E(DIHE)=581.184 E(IMPR)=44.300 E(VDW )=1830.415 E(ELEC)=-28351.329 | | E(HARM)=8.463 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=30.083 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24970.387 grad(E)=0.603 E(BOND)=677.557 E(ANGL)=206.761 | | E(DIHE)=581.172 E(IMPR)=44.292 E(VDW )=1830.426 E(ELEC)=-28351.246 | | E(HARM)=8.429 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=30.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24972.654 grad(E)=0.460 E(BOND)=677.583 E(ANGL)=207.205 | | E(DIHE)=581.603 E(IMPR)=44.483 E(VDW )=1829.380 E(ELEC)=-28354.752 | | E(HARM)=9.870 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=29.827 | | 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 =-24972.760 grad(E)=0.557 E(BOND)=677.882 E(ANGL)=207.441 | | E(DIHE)=581.721 E(IMPR)=44.540 E(VDW )=1829.115 E(ELEC)=-28355.694 | | E(HARM)=10.286 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=29.760 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24973.843 grad(E)=0.749 E(BOND)=678.347 E(ANGL)=207.886 | | E(DIHE)=582.123 E(IMPR)=44.522 E(VDW )=1827.692 E(ELEC)=-28358.177 | | E(HARM)=11.928 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=29.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24974.135 grad(E)=0.490 E(BOND)=677.778 E(ANGL)=207.636 | | E(DIHE)=581.993 E(IMPR)=44.522 E(VDW )=1828.131 E(ELEC)=-28357.390 | | E(HARM)=11.387 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=29.670 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24975.535 grad(E)=0.377 E(BOND)=677.609 E(ANGL)=207.060 | | E(DIHE)=582.236 E(IMPR)=44.383 E(VDW )=1827.339 E(ELEC)=-28358.109 | | E(HARM)=12.224 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=29.679 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24975.681 grad(E)=0.479 E(BOND)=677.793 E(ANGL)=206.916 | | E(DIHE)=582.343 E(IMPR)=44.328 E(VDW )=1827.007 E(ELEC)=-28358.421 | | E(HARM)=12.606 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=29.686 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24976.471 grad(E)=0.640 E(BOND)=678.034 E(ANGL)=206.729 | | E(DIHE)=582.584 E(IMPR)=44.135 E(VDW )=1826.030 E(ELEC)=-28359.918 | | E(HARM)=13.757 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=29.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24976.703 grad(E)=0.400 E(BOND)=677.641 E(ANGL)=206.705 | | E(DIHE)=582.506 E(IMPR)=44.193 E(VDW )=1826.333 E(ELEC)=-28359.438 | | E(HARM)=13.377 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=29.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24977.611 grad(E)=0.307 E(BOND)=677.255 E(ANGL)=206.899 | | E(DIHE)=582.610 E(IMPR)=44.107 E(VDW )=1825.948 E(ELEC)=-28360.352 | | E(HARM)=13.867 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=29.979 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24977.712 grad(E)=0.397 E(BOND)=677.251 E(ANGL)=207.055 | | E(DIHE)=582.658 E(IMPR)=44.072 E(VDW )=1825.783 E(ELEC)=-28360.764 | | E(HARM)=14.097 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=30.058 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24978.510 grad(E)=0.444 E(BOND)=676.731 E(ANGL)=207.192 | | E(DIHE)=582.802 E(IMPR)=44.114 E(VDW )=1825.446 E(ELEC)=-28362.174 | | E(HARM)=14.777 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=30.374 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24978.548 grad(E)=0.359 E(BOND)=676.703 E(ANGL)=207.136 | | E(DIHE)=582.776 E(IMPR)=44.105 E(VDW )=1825.501 E(ELEC)=-28361.929 | | E(HARM)=14.654 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=30.318 | | 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 818089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24979.345 grad(E)=0.325 E(BOND)=676.551 E(ANGL)=207.131 | | E(DIHE)=582.886 E(IMPR)=44.253 E(VDW )=1825.174 E(ELEC)=-28363.121 | | E(HARM)=15.045 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=30.523 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24979.373 grad(E)=0.390 E(BOND)=676.601 E(ANGL)=207.163 | | E(DIHE)=582.911 E(IMPR)=44.288 E(VDW )=1825.106 E(ELEC)=-28363.386 | | E(HARM)=15.136 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.569 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24980.120 grad(E)=0.367 E(BOND)=676.931 E(ANGL)=206.883 | | E(DIHE)=583.110 E(IMPR)=44.566 E(VDW )=1824.404 E(ELEC)=-28364.674 | | E(HARM)=15.590 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=30.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24980.126 grad(E)=0.337 E(BOND)=676.868 E(ANGL)=206.892 | | E(DIHE)=583.093 E(IMPR)=44.543 E(VDW )=1824.458 E(ELEC)=-28364.571 | | E(HARM)=15.553 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=30.790 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24980.756 grad(E)=0.312 E(BOND)=677.186 E(ANGL)=206.606 | | E(DIHE)=583.251 E(IMPR)=44.781 E(VDW )=1823.881 E(ELEC)=-28365.538 | | E(HARM)=15.844 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=30.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5998 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.06023 -2.06224 40.18439 velocity [A/ps] : -0.01046 -0.00431 -0.00881 ang. mom. [amu A/ps] : -75352.70940 192147.42955-108751.27209 kin. ener. [Kcal/mol] : 0.07367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.06023 -2.06224 40.18439 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23198.370 E(kin)=1798.229 temperature=100.579 | | Etotal =-24996.599 grad(E)=0.350 E(BOND)=677.186 E(ANGL)=206.606 | | E(DIHE)=583.251 E(IMPR)=44.781 E(VDW )=1823.881 E(ELEC)=-28365.538 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=30.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21094.443 E(kin)=1471.816 temperature=82.322 | | Etotal =-22566.259 grad(E)=16.471 E(BOND)=1345.952 E(ANGL)=655.377 | | E(DIHE)=602.301 E(IMPR)=72.954 E(VDW )=1811.626 E(ELEC)=-27534.250 | | E(HARM)=440.078 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=34.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21984.410 E(kin)=1443.185 temperature=80.721 | | Etotal =-23427.595 grad(E)=12.801 E(BOND)=1021.184 E(ANGL)=506.146 | | E(DIHE)=591.108 E(IMPR)=58.655 E(VDW )=1862.594 E(ELEC)=-27877.425 | | E(HARM)=370.854 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=34.457 | | 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)=675.566 E(kin)=180.069 temperature=10.072 | | Etotal =595.564 grad(E)=2.482 E(BOND)=110.272 E(ANGL)=102.444 | | E(DIHE)=4.949 E(IMPR)=7.853 E(VDW )=39.233 E(ELEC)=321.987 | | E(HARM)=153.185 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=1.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21416.783 E(kin)=1814.190 temperature=101.472 | | Etotal =-23230.973 grad(E)=15.249 E(BOND)=1035.368 E(ANGL)=615.550 | | E(DIHE)=615.160 E(IMPR)=65.423 E(VDW )=1921.987 E(ELEC)=-27932.166 | | E(HARM)=406.876 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=36.776 | | 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)=-21178.490 E(kin)=1854.544 temperature=103.729 | | Etotal =-23033.033 grad(E)=14.581 E(BOND)=1099.479 E(ANGL)=592.958 | | E(DIHE)=611.267 E(IMPR)=72.879 E(VDW )=1854.213 E(ELEC)=-27735.022 | | E(HARM)=432.879 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=32.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.670 E(kin)=155.982 temperature=8.724 | | Etotal =222.691 grad(E)=1.844 E(BOND)=108.256 E(ANGL)=79.389 | | E(DIHE)=3.904 E(IMPR)=2.612 E(VDW )=30.515 E(ELEC)=146.066 | | E(HARM)=25.031 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=2.026 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21581.450 E(kin)=1648.864 temperature=92.225 | | Etotal =-23230.314 grad(E)=13.691 E(BOND)=1060.331 E(ANGL)=549.552 | | E(DIHE)=601.188 E(IMPR)=65.767 E(VDW )=1858.404 E(ELEC)=-27806.224 | | E(HARM)=401.867 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=33.576 | | 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 100 steps ----------------------- | E(kin)+E(total)=633.504 E(kin)=265.860 temperature=14.870 | | Etotal =490.982 grad(E)=2.361 E(BOND)=116.070 E(ANGL)=101.404 | | E(DIHE)=11.021 E(IMPR)=9.210 E(VDW )=35.394 E(ELEC)=259.952 | | E(HARM)=114.052 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21300.756 E(kin)=1799.089 temperature=100.627 | | Etotal =-23099.844 grad(E)=14.095 E(BOND)=1064.475 E(ANGL)=568.481 | | E(DIHE)=618.319 E(IMPR)=61.921 E(VDW )=1908.810 E(ELEC)=-27790.243 | | E(HARM)=427.132 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=33.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21358.417 E(kin)=1768.159 temperature=98.897 | | Etotal =-23126.577 grad(E)=14.234 E(BOND)=1088.038 E(ANGL)=570.516 | | E(DIHE)=617.988 E(IMPR)=59.553 E(VDW )=1924.042 E(ELEC)=-27844.235 | | E(HARM)=415.996 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=36.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.827 E(kin)=107.881 temperature=6.034 | | Etotal =110.346 grad(E)=1.340 E(BOND)=84.887 E(ANGL)=47.684 | | E(DIHE)=0.972 E(IMPR)=2.180 E(VDW )=10.024 E(ELEC)=47.518 | | E(HARM)=11.432 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=1.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21507.106 E(kin)=1688.629 temperature=94.449 | | Etotal =-23195.735 grad(E)=13.872 E(BOND)=1069.567 E(ANGL)=556.540 | | E(DIHE)=606.788 E(IMPR)=63.696 E(VDW )=1880.283 E(ELEC)=-27818.894 | | E(HARM)=406.576 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=34.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=528.465 E(kin)=232.730 temperature=13.017 | | Etotal =408.851 grad(E)=2.093 E(BOND)=107.489 E(ANGL)=87.811 | | E(DIHE)=12.000 E(IMPR)=8.168 E(VDW )=42.733 E(ELEC)=214.765 | | E(HARM)=93.594 E(CDIH)=1.191 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 818635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21402.615 E(kin)=1802.459 temperature=100.816 | | Etotal =-23205.073 grad(E)=13.926 E(BOND)=1071.327 E(ANGL)=564.987 | | E(DIHE)=609.311 E(IMPR)=62.678 E(VDW )=1862.433 E(ELEC)=-27814.505 | | E(HARM)=397.163 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=34.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21339.981 E(kin)=1806.778 temperature=101.057 | | Etotal =-23146.759 grad(E)=14.249 E(BOND)=1067.361 E(ANGL)=573.096 | | E(DIHE)=613.807 E(IMPR)=65.171 E(VDW )=1865.916 E(ELEC)=-27792.782 | | E(HARM)=421.053 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=34.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.521 E(kin)=72.914 temperature=4.078 | | Etotal =74.157 grad(E)=0.685 E(BOND)=74.099 E(ANGL)=25.920 | | E(DIHE)=3.442 E(IMPR)=2.008 E(VDW )=19.265 E(ELEC)=48.328 | | E(HARM)=10.225 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=1.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21465.325 E(kin)=1718.166 temperature=96.101 | | Etotal =-23183.491 grad(E)=13.966 E(BOND)=1069.016 E(ANGL)=560.679 | | E(DIHE)=608.543 E(IMPR)=64.064 E(VDW )=1876.692 E(ELEC)=-27812.366 | | E(HARM)=410.196 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=34.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=463.526 E(kin)=211.113 temperature=11.808 | | Etotal =356.643 grad(E)=1.852 E(BOND)=100.195 E(ANGL)=77.475 | | E(DIHE)=10.964 E(IMPR)=7.173 E(VDW )=38.743 E(ELEC)=187.895 | | E(HARM)=81.457 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=2.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05799 -2.06028 40.18437 velocity [A/ps] : -0.01384 -0.00057 -0.03751 ang. mom. [amu A/ps] : 26039.27425 115768.40834 10468.96614 kin. ener. [Kcal/mol] : 0.57296 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05799 -2.06028 40.18437 velocity [A/ps] : 0.00231 -0.03530 -0.03662 ang. mom. [amu A/ps] : 428.98050 -87193.76608 94988.38782 kin. ener. [Kcal/mol] : 0.92910 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05799 -2.06028 40.18437 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20007.751 E(kin)=3594.485 temperature=201.048 | | Etotal =-23602.236 grad(E)=13.573 E(BOND)=1071.327 E(ANGL)=564.987 | | E(DIHE)=609.311 E(IMPR)=62.678 E(VDW )=1862.433 E(ELEC)=-27814.505 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=34.560 | | 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 817605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17411.769 E(kin)=3313.381 temperature=185.325 | | Etotal =-20725.151 grad(E)=22.185 E(BOND)=1832.976 E(ANGL)=1046.838 | | E(DIHE)=614.339 E(IMPR)=80.359 E(VDW )=1841.934 E(ELEC)=-27021.074 | | E(HARM)=841.784 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=31.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18469.590 E(kin)=3147.351 temperature=176.039 | | Etotal =-21616.941 grad(E)=19.948 E(BOND)=1525.888 E(ANGL)=895.748 | | E(DIHE)=612.632 E(IMPR)=71.519 E(VDW )=1885.934 E(ELEC)=-27356.442 | | E(HARM)=701.950 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=38.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=844.721 E(kin)=224.022 temperature=12.530 | | Etotal =722.506 grad(E)=1.809 E(BOND)=135.114 E(ANGL)=109.091 | | E(DIHE)=3.236 E(IMPR)=4.543 E(VDW )=57.435 E(ELEC)=323.048 | | E(HARM)=276.692 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=5.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 817344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17666.893 E(kin)=3635.748 temperature=203.356 | | Etotal =-21302.641 grad(E)=21.885 E(BOND)=1605.746 E(ANGL)=1004.631 | | E(DIHE)=623.337 E(IMPR)=81.468 E(VDW )=1960.497 E(ELEC)=-27415.697 | | E(HARM)=793.862 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=37.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17455.959 E(kin)=3628.771 temperature=202.966 | | Etotal =-21084.730 grad(E)=21.578 E(BOND)=1656.382 E(ANGL)=999.152 | | E(DIHE)=618.535 E(IMPR)=80.510 E(VDW )=1909.237 E(ELEC)=-27198.423 | | E(HARM)=801.324 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=40.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.118 E(kin)=139.520 temperature=7.804 | | Etotal =200.441 grad(E)=1.074 E(BOND)=101.832 E(ANGL)=71.146 | | E(DIHE)=2.888 E(IMPR)=2.141 E(VDW )=30.977 E(ELEC)=150.906 | | E(HARM)=25.779 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=3.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17962.775 E(kin)=3388.061 temperature=189.502 | | Etotal =-21350.836 grad(E)=20.763 E(BOND)=1591.135 E(ANGL)=947.450 | | E(DIHE)=615.584 E(IMPR)=76.014 E(VDW )=1897.586 E(ELEC)=-27277.432 | | E(HARM)=751.637 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=39.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=788.491 E(kin)=304.577 temperature=17.036 | | Etotal =593.218 grad(E)=1.697 E(BOND)=136.272 E(ANGL)=105.614 | | E(DIHE)=4.257 E(IMPR)=5.729 E(VDW )=47.591 E(ELEC)=264.214 | | E(HARM)=202.683 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=4.685 | | 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 817916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17547.355 E(kin)=3455.229 temperature=193.259 | | Etotal =-21002.584 grad(E)=21.944 E(BOND)=1650.160 E(ANGL)=1013.690 | | E(DIHE)=630.513 E(IMPR)=76.924 E(VDW )=1898.670 E(ELEC)=-27151.935 | | E(HARM)=828.728 E(CDIH)=10.672 E(NCS )=0.000 E(NOE )=39.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17638.912 E(kin)=3550.748 temperature=198.602 | | Etotal =-21189.660 grad(E)=21.281 E(BOND)=1639.300 E(ANGL)=971.809 | | E(DIHE)=628.548 E(IMPR)=76.772 E(VDW )=1937.946 E(ELEC)=-27296.799 | | E(HARM)=806.739 E(CDIH)=8.179 E(NCS )=0.000 E(NOE )=37.845 | | 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)=48.733 E(kin)=109.107 temperature=6.103 | | Etotal =122.160 grad(E)=0.982 E(BOND)=93.079 E(ANGL)=55.925 | | E(DIHE)=1.522 E(IMPR)=1.959 E(VDW )=20.724 E(ELEC)=54.199 | | E(HARM)=17.135 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17854.821 E(kin)=3442.290 temperature=192.535 | | Etotal =-21297.111 grad(E)=20.936 E(BOND)=1607.190 E(ANGL)=955.569 | | E(DIHE)=619.905 E(IMPR)=76.267 E(VDW )=1911.039 E(ELEC)=-27283.888 | | E(HARM)=770.004 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=38.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=662.253 E(kin)=267.758 temperature=14.976 | | Etotal =495.330 grad(E)=1.516 E(BOND)=125.632 E(ANGL)=92.794 | | E(DIHE)=7.085 E(IMPR)=4.826 E(VDW )=44.890 E(ELEC)=218.178 | | E(HARM)=167.808 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=4.297 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 817847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17716.618 E(kin)=3801.049 temperature=212.601 | | Etotal =-21517.667 grad(E)=19.782 E(BOND)=1496.383 E(ANGL)=893.032 | | E(DIHE)=615.701 E(IMPR)=71.598 E(VDW )=1908.098 E(ELEC)=-27319.679 | | E(HARM)=759.578 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=48.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17576.376 E(kin)=3612.372 temperature=202.048 | | Etotal =-21188.748 grad(E)=21.322 E(BOND)=1625.535 E(ANGL)=981.353 | | E(DIHE)=624.013 E(IMPR)=76.285 E(VDW )=1916.488 E(ELEC)=-27267.044 | | E(HARM)=801.691 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=43.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.364 E(kin)=89.320 temperature=4.996 | | Etotal =120.367 grad(E)=0.794 E(BOND)=86.766 E(ANGL)=43.197 | | E(DIHE)=3.093 E(IMPR)=2.391 E(VDW )=14.351 E(ELEC)=81.656 | | E(HARM)=15.826 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17785.209 E(kin)=3484.811 temperature=194.913 | | Etotal =-21270.020 grad(E)=21.032 E(BOND)=1611.776 E(ANGL)=962.015 | | E(DIHE)=620.932 E(IMPR)=76.271 E(VDW )=1912.401 E(ELEC)=-27279.677 | | E(HARM)=777.926 E(CDIH)=8.199 E(NCS )=0.000 E(NOE )=40.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=586.790 E(kin)=247.365 temperature=13.836 | | Etotal =435.704 grad(E)=1.382 E(BOND)=117.400 E(ANGL)=83.959 | | E(DIHE)=6.573 E(IMPR)=4.347 E(VDW )=39.603 E(ELEC)=193.446 | | E(HARM)=146.186 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=4.833 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05767 -2.06267 40.18204 velocity [A/ps] : 0.00109 0.01725 -0.02398 ang. mom. [amu A/ps] :-166735.95896-126175.72912 8841.69145 kin. ener. [Kcal/mol] : 0.31313 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05767 -2.06267 40.18204 velocity [A/ps] : -0.01066 0.02039 0.01185 ang. mom. [amu A/ps] :-183284.35332 72359.83414-128008.84040 kin. ener. [Kcal/mol] : 0.24004 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05767 -2.06267 40.18204 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16794.743 E(kin)=5482.502 temperature=306.649 | | Etotal =-22277.246 grad(E)=19.340 E(BOND)=1496.383 E(ANGL)=893.032 | | E(DIHE)=615.701 E(IMPR)=71.598 E(VDW )=1908.098 E(ELEC)=-27319.679 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=48.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13517.462 E(kin)=5110.425 temperature=285.838 | | Etotal =-18627.887 grad(E)=28.056 E(BOND)=2403.052 E(ANGL)=1441.370 | | E(DIHE)=640.207 E(IMPR)=97.652 E(VDW )=1826.613 E(ELEC)=-26357.169 | | E(HARM)=1254.786 E(CDIH)=18.640 E(NCS )=0.000 E(NOE )=46.963 | | 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)=-14919.026 E(kin)=4822.832 temperature=269.752 | | Etotal =-19741.858 grad(E)=25.414 E(BOND)=2052.050 E(ANGL)=1282.714 | | E(DIHE)=629.140 E(IMPR)=84.409 E(VDW )=1936.056 E(ELEC)=-26827.573 | | E(HARM)=1043.128 E(CDIH)=12.183 E(NCS )=0.000 E(NOE )=46.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1097.167 E(kin)=272.111 temperature=15.220 | | Etotal =974.852 grad(E)=1.815 E(BOND)=160.445 E(ANGL)=150.414 | | E(DIHE)=5.624 E(IMPR)=6.464 E(VDW )=91.016 E(ELEC)=398.857 | | E(HARM)=417.526 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=2.800 | | 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 816855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13811.278 E(kin)=5404.520 temperature=302.287 | | Etotal =-19215.797 grad(E)=27.760 E(BOND)=2229.895 E(ANGL)=1438.422 | | E(DIHE)=644.585 E(IMPR)=82.468 E(VDW )=2036.451 E(ELEC)=-26828.878 | | E(HARM)=1127.564 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=46.438 | | 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)=-13583.321 E(kin)=5421.066 temperature=303.213 | | Etotal =-19004.387 grad(E)=27.166 E(BOND)=2235.493 E(ANGL)=1430.388 | | E(DIHE)=639.898 E(IMPR)=93.123 E(VDW )=1889.308 E(ELEC)=-26522.712 | | E(HARM)=1176.556 E(CDIH)=11.680 E(NCS )=0.000 E(NOE )=41.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.806 E(kin)=133.614 temperature=7.473 | | Etotal =200.843 grad(E)=1.016 E(BOND)=103.853 E(ANGL)=81.958 | | E(DIHE)=1.948 E(IMPR)=4.320 E(VDW )=68.284 E(ELEC)=180.459 | | E(HARM)=32.866 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=2.591 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14251.174 E(kin)=5121.949 temperature=286.482 | | Etotal =-19373.123 grad(E)=26.290 E(BOND)=2143.771 E(ANGL)=1356.551 | | E(DIHE)=634.519 E(IMPR)=88.766 E(VDW )=1912.682 E(ELEC)=-26675.142 | | E(HARM)=1109.842 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=43.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1027.659 E(kin)=367.994 temperature=20.583 | | Etotal =794.546 grad(E)=1.712 E(BOND)=163.331 E(ANGL)=141.854 | | E(DIHE)=6.830 E(IMPR)=7.015 E(VDW )=83.783 E(ELEC)=345.052 | | E(HARM)=303.570 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=3.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13758.390 E(kin)=5336.959 temperature=298.508 | | Etotal =-19095.349 grad(E)=26.835 E(BOND)=2220.351 E(ANGL)=1395.891 | | E(DIHE)=644.019 E(IMPR)=92.210 E(VDW )=1966.369 E(ELEC)=-26626.867 | | E(HARM)=1160.071 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=44.202 | | 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)=-13812.691 E(kin)=5351.306 temperature=299.311 | | Etotal =-19163.997 grad(E)=26.853 E(BOND)=2204.021 E(ANGL)=1400.867 | | E(DIHE)=647.163 E(IMPR)=90.197 E(VDW )=1977.638 E(ELEC)=-26698.710 | | E(HARM)=1157.286 E(CDIH)=10.249 E(NCS )=0.000 E(NOE )=47.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.048 E(kin)=105.413 temperature=5.896 | | Etotal =115.124 grad(E)=0.915 E(BOND)=91.063 E(ANGL)=68.335 | | E(DIHE)=2.813 E(IMPR)=4.615 E(VDW )=26.163 E(ELEC)=67.551 | | E(HARM)=30.275 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=3.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14105.013 E(kin)=5198.401 temperature=290.759 | | Etotal =-19303.414 grad(E)=26.478 E(BOND)=2163.855 E(ANGL)=1371.323 | | E(DIHE)=638.733 E(IMPR)=89.243 E(VDW )=1934.334 E(ELEC)=-26682.998 | | E(HARM)=1125.657 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=45.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=864.539 E(kin)=325.075 temperature=18.182 | | Etotal =659.549 grad(E)=1.518 E(BOND)=146.135 E(ANGL)=124.129 | | E(DIHE)=8.322 E(IMPR)=6.353 E(VDW )=76.456 E(ELEC)=284.638 | | E(HARM)=249.484 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=3.740 | | 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 817311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13887.356 E(kin)=5583.696 temperature=312.309 | | Etotal =-19471.052 grad(E)=25.581 E(BOND)=2023.572 E(ANGL)=1353.906 | | E(DIHE)=636.700 E(IMPR)=85.911 E(VDW )=1940.830 E(ELEC)=-26692.503 | | E(HARM)=1125.388 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=46.426 | | 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)=-13781.520 E(kin)=5391.527 temperature=301.560 | | Etotal =-19173.047 grad(E)=26.838 E(BOND)=2195.476 E(ANGL)=1405.076 | | E(DIHE)=638.734 E(IMPR)=90.841 E(VDW )=1958.787 E(ELEC)=-26677.761 | | E(HARM)=1156.990 E(CDIH)=11.536 E(NCS )=0.000 E(NOE )=47.274 | | 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)=47.331 E(kin)=86.348 temperature=4.830 | | Etotal =108.842 grad(E)=0.736 E(BOND)=96.258 E(ANGL)=53.665 | | E(DIHE)=2.787 E(IMPR)=2.117 E(VDW )=9.710 E(ELEC)=74.598 | | E(HARM)=13.107 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=6.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14024.140 E(kin)=5246.683 temperature=293.459 | | Etotal =-19270.822 grad(E)=26.568 E(BOND)=2171.760 E(ANGL)=1379.761 | | E(DIHE)=638.733 E(IMPR)=89.642 E(VDW )=1940.447 E(ELEC)=-26681.689 | | E(HARM)=1133.490 E(CDIH)=11.412 E(NCS )=0.000 E(NOE )=45.621 | | 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 200 steps ----------------------- | E(kin)+E(total)=762.071 E(kin)=296.837 temperature=16.603 | | Etotal =576.543 grad(E)=1.374 E(BOND)=136.090 E(ANGL)=111.757 | | E(DIHE)=7.341 E(IMPR)=5.646 E(VDW )=67.230 E(ELEC)=249.320 | | E(HARM)=216.584 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=4.692 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05516 -2.06430 40.18153 velocity [A/ps] : -0.01350 0.00883 0.02066 ang. mom. [amu A/ps] :-102966.68776 276370.10363 56645.53604 kin. ener. [Kcal/mol] : 0.24614 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05516 -2.06430 40.18153 velocity [A/ps] : -0.02476 0.03325 -0.05356 ang. mom. [amu A/ps] :-235936.46557-339657.40263 119097.73528 kin. ener. [Kcal/mol] : 1.64390 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05516 -2.06430 40.18153 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13495.420 E(kin)=7101.020 temperature=397.176 | | Etotal =-20596.440 grad(E)=25.074 E(BOND)=2023.572 E(ANGL)=1353.906 | | E(DIHE)=636.700 E(IMPR)=85.911 E(VDW )=1940.830 E(ELEC)=-26692.503 | | E(HARM)=0.000 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=46.426 | | 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 816824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9693.962 E(kin)=6882.760 temperature=384.969 | | Etotal =-16576.722 grad(E)=31.766 E(BOND)=2992.729 E(ANGL)=1809.454 | | E(DIHE)=648.052 E(IMPR)=107.147 E(VDW )=1812.574 E(ELEC)=-25684.566 | | E(HARM)=1677.709 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=46.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11314.914 E(kin)=6523.407 temperature=364.869 | | Etotal =-17838.321 grad(E)=29.815 E(BOND)=2575.295 E(ANGL)=1677.028 | | E(DIHE)=642.409 E(IMPR)=96.048 E(VDW )=1927.101 E(ELEC)=-26163.044 | | E(HARM)=1345.130 E(CDIH)=12.832 E(NCS )=0.000 E(NOE )=48.880 | | 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 50 steps ----------------------- | E(kin)+E(total)=1255.479 E(kin)=286.555 temperature=16.028 | | Etotal =1109.211 grad(E)=1.648 E(BOND)=194.381 E(ANGL)=154.046 | | E(DIHE)=6.959 E(IMPR)=7.512 E(VDW )=123.083 E(ELEC)=387.070 | | E(HARM)=561.725 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=3.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 815562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9939.901 E(kin)=7166.602 temperature=400.845 | | Etotal =-17106.503 grad(E)=31.933 E(BOND)=2766.423 E(ANGL)=1903.091 | | E(DIHE)=650.726 E(IMPR)=101.521 E(VDW )=2014.103 E(ELEC)=-26124.885 | | E(HARM)=1509.141 E(CDIH)=15.057 E(NCS )=0.000 E(NOE )=58.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9705.326 E(kin)=7201.603 temperature=402.802 | | Etotal =-16906.929 grad(E)=31.684 E(BOND)=2809.483 E(ANGL)=1857.553 | | E(DIHE)=652.383 E(IMPR)=103.632 E(VDW )=1922.221 E(ELEC)=-25859.106 | | E(HARM)=1539.279 E(CDIH)=13.182 E(NCS )=0.000 E(NOE )=54.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.828 E(kin)=137.830 temperature=7.709 | | Etotal =212.825 grad(E)=0.680 E(BOND)=117.820 E(ANGL)=66.840 | | E(DIHE)=1.904 E(IMPR)=3.075 E(VDW )=52.161 E(ELEC)=153.809 | | E(HARM)=56.106 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=7.348 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10510.120 E(kin)=6862.505 temperature=383.836 | | Etotal =-17372.625 grad(E)=30.750 E(BOND)=2692.389 E(ANGL)=1767.291 | | E(DIHE)=647.396 E(IMPR)=99.840 E(VDW )=1924.661 E(ELEC)=-26011.075 | | E(HARM)=1442.204 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=51.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1202.441 E(kin)=406.869 temperature=22.757 | | Etotal =924.497 grad(E)=1.569 E(BOND)=198.856 E(ANGL)=149.152 | | E(DIHE)=7.134 E(IMPR)=6.879 E(VDW )=94.557 E(ELEC)=331.414 | | E(HARM)=410.810 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=6.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9838.667 E(kin)=7076.144 temperature=395.785 | | Etotal =-16914.811 grad(E)=31.795 E(BOND)=2811.213 E(ANGL)=1802.654 | | E(DIHE)=655.055 E(IMPR)=106.596 E(VDW )=1953.354 E(ELEC)=-25886.946 | | E(HARM)=1580.871 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=46.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9960.172 E(kin)=7131.587 temperature=398.886 | | Etotal =-17091.759 grad(E)=31.363 E(BOND)=2769.023 E(ANGL)=1833.966 | | E(DIHE)=653.204 E(IMPR)=101.194 E(VDW )=1928.110 E(ELEC)=-25981.438 | | E(HARM)=1546.829 E(CDIH)=12.730 E(NCS )=0.000 E(NOE )=44.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.807 E(kin)=109.849 temperature=6.144 | | Etotal =136.378 grad(E)=0.679 E(BOND)=98.516 E(ANGL)=57.921 | | E(DIHE)=3.358 E(IMPR)=3.172 E(VDW )=50.330 E(ELEC)=91.639 | | E(HARM)=37.691 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=6.378 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10326.804 E(kin)=6952.199 temperature=388.852 | | Etotal =-17279.003 grad(E)=30.954 E(BOND)=2717.934 E(ANGL)=1789.516 | | E(DIHE)=649.332 E(IMPR)=100.291 E(VDW )=1925.811 E(ELEC)=-26001.196 | | E(HARM)=1477.079 E(CDIH)=12.915 E(NCS )=0.000 E(NOE )=49.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1016.217 E(kin)=361.212 temperature=20.203 | | Etotal =770.406 grad(E)=1.371 E(BOND)=175.791 E(ANGL)=130.142 | | E(DIHE)=6.722 E(IMPR)=5.942 E(VDW )=82.509 E(ELEC)=276.076 | | E(HARM)=339.730 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=7.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10005.734 E(kin)=7518.907 temperature=420.550 | | Etotal =-17524.641 grad(E)=29.982 E(BOND)=2551.623 E(ANGL)=1692.409 | | E(DIHE)=661.046 E(IMPR)=100.514 E(VDW )=2012.669 E(ELEC)=-26064.655 | | E(HARM)=1450.935 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=55.360 | | 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)=-9902.821 E(kin)=7189.270 temperature=402.112 | | Etotal =-17092.091 grad(E)=31.389 E(BOND)=2765.629 E(ANGL)=1836.944 | | E(DIHE)=659.255 E(IMPR)=102.548 E(VDW )=2004.980 E(ELEC)=-26039.301 | | E(HARM)=1510.869 E(CDIH)=15.052 E(NCS )=0.000 E(NOE )=51.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.718 E(kin)=96.111 temperature=5.376 | | Etotal =112.660 grad(E)=0.587 E(BOND)=102.281 E(ANGL)=57.194 | | E(DIHE)=5.188 E(IMPR)=4.665 E(VDW )=31.142 E(ELEC)=97.595 | | E(HARM)=19.918 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=2.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10220.808 E(kin)=7011.467 temperature=392.167 | | Etotal =-17232.275 grad(E)=31.063 E(BOND)=2729.858 E(ANGL)=1801.373 | | E(DIHE)=651.813 E(IMPR)=100.855 E(VDW )=1945.603 E(ELEC)=-26010.722 | | E(HARM)=1485.527 E(CDIH)=13.449 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 200 steps ----------------------- | E(kin)+E(total)=899.269 E(kin)=332.720 temperature=18.610 | | Etotal =674.439 grad(E)=1.237 E(BOND)=161.922 E(ANGL)=118.077 | | E(DIHE)=7.686 E(IMPR)=5.734 E(VDW )=80.768 E(ELEC)=244.575 | | E(HARM)=294.746 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=6.549 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05755 -2.06469 40.18002 velocity [A/ps] : -0.00127 0.03410 -0.02150 ang. mom. [amu A/ps] : -49410.21057-117520.05442 -55323.93312 kin. ener. [Kcal/mol] : 0.58296 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2325 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05755 -2.06469 40.18002 velocity [A/ps] : 0.04658 0.06505 0.00430 ang. mom. [amu A/ps] : -12552.17620 102516.79594 232325.44579 kin. ener. [Kcal/mol] : 2.30073 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05755 -2.06469 40.18002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10063.331 E(kin)=8912.245 temperature=498.482 | | Etotal =-18975.576 grad(E)=29.474 E(BOND)=2551.623 E(ANGL)=1692.409 | | E(DIHE)=661.046 E(IMPR)=100.514 E(VDW )=2012.669 E(ELEC)=-26064.655 | | E(HARM)=0.000 E(CDIH)=15.458 E(NCS )=0.000 E(NOE )=55.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5769.028 E(kin)=8650.974 temperature=483.869 | | Etotal =-14420.002 grad(E)=35.967 E(BOND)=3533.556 E(ANGL)=2255.649 | | E(DIHE)=674.795 E(IMPR)=125.568 E(VDW )=1810.814 E(ELEC)=-25041.012 | | E(HARM)=2139.035 E(CDIH)=25.769 E(NCS )=0.000 E(NOE )=55.823 | | 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)=-7624.987 E(kin)=8230.118 temperature=460.329 | | Etotal =-15855.105 grad(E)=33.586 E(BOND)=3107.390 E(ANGL)=2070.694 | | E(DIHE)=666.261 E(IMPR)=107.357 E(VDW )=1975.744 E(ELEC)=-25546.901 | | E(HARM)=1688.814 E(CDIH)=17.347 E(NCS )=0.000 E(NOE )=58.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1438.832 E(kin)=332.975 temperature=18.624 | | Etotal =1284.993 grad(E)=1.567 E(BOND)=201.906 E(ANGL)=154.275 | | E(DIHE)=3.804 E(IMPR)=8.109 E(VDW )=126.354 E(ELEC)=386.479 | | E(HARM)=723.235 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=3.327 | | 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 815473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6038.058 E(kin)=9064.044 temperature=506.973 | | Etotal =-15102.102 grad(E)=35.635 E(BOND)=3365.099 E(ANGL)=2284.061 | | E(DIHE)=668.602 E(IMPR)=122.014 E(VDW )=1983.831 E(ELEC)=-25467.099 | | E(HARM)=1865.049 E(CDIH)=14.055 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5772.494 E(kin)=8995.361 temperature=503.131 | | Etotal =-14767.855 grad(E)=35.392 E(BOND)=3374.542 E(ANGL)=2267.066 | | E(DIHE)=672.908 E(IMPR)=125.653 E(VDW )=1851.008 E(ELEC)=-25051.944 | | E(HARM)=1919.063 E(CDIH)=15.419 E(NCS )=0.000 E(NOE )=58.430 | | 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)=129.790 E(kin)=136.450 temperature=7.632 | | Etotal =216.301 grad(E)=0.717 E(BOND)=123.447 E(ANGL)=72.802 | | E(DIHE)=2.416 E(IMPR)=2.999 E(VDW )=69.886 E(ELEC)=196.902 | | E(HARM)=89.995 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=4.775 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6698.741 E(kin)=8612.739 temperature=481.730 | | Etotal =-15311.480 grad(E)=34.489 E(BOND)=3240.966 E(ANGL)=2168.880 | | E(DIHE)=669.585 E(IMPR)=116.505 E(VDW )=1913.376 E(ELEC)=-25299.423 | | E(HARM)=1803.938 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=58.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1378.940 E(kin)=459.505 temperature=25.701 | | Etotal =1069.825 grad(E)=1.517 E(BOND)=214.115 E(ANGL)=155.534 | | E(DIHE)=4.604 E(IMPR)=11.002 E(VDW )=119.643 E(ELEC)=394.099 | | E(HARM)=528.051 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=4.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6064.034 E(kin)=8863.685 temperature=495.766 | | Etotal =-14927.719 grad(E)=34.909 E(BOND)=3288.732 E(ANGL)=2229.747 | | E(DIHE)=670.939 E(IMPR)=116.532 E(VDW )=1987.296 E(ELEC)=-25264.537 | | E(HARM)=1974.667 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=59.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6195.785 E(kin)=8935.943 temperature=499.808 | | Etotal =-15131.728 grad(E)=34.965 E(BOND)=3304.731 E(ANGL)=2225.923 | | E(DIHE)=670.910 E(IMPR)=117.625 E(VDW )=2007.268 E(ELEC)=-25416.545 | | E(HARM)=1890.189 E(CDIH)=17.019 E(NCS )=0.000 E(NOE )=51.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.275 E(kin)=131.642 temperature=7.363 | | Etotal =141.908 grad(E)=0.627 E(BOND)=104.294 E(ANGL)=69.742 | | E(DIHE)=3.568 E(IMPR)=3.691 E(VDW )=18.159 E(ELEC)=75.211 | | E(HARM)=48.894 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=6.004 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6531.089 E(kin)=8720.474 temperature=487.756 | | Etotal =-15251.563 grad(E)=34.648 E(BOND)=3262.221 E(ANGL)=2187.895 | | E(DIHE)=670.026 E(IMPR)=116.878 E(VDW )=1944.674 E(ELEC)=-25338.463 | | E(HARM)=1832.688 E(CDIH)=16.595 E(NCS )=0.000 E(NOE )=55.923 | | 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 150 steps ----------------------- | E(kin)+E(total)=1151.155 E(kin)=412.011 temperature=23.045 | | Etotal =881.425 grad(E)=1.309 E(BOND)=187.330 E(ANGL)=135.910 | | E(DIHE)=4.332 E(IMPR)=9.248 E(VDW )=107.759 E(ELEC)=329.358 | | E(HARM)=433.984 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=5.891 | | 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 816041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6115.042 E(kin)=9175.914 temperature=513.230 | | Etotal =-15290.956 grad(E)=33.722 E(BOND)=3176.427 E(ANGL)=2158.787 | | E(DIHE)=673.450 E(IMPR)=118.940 E(VDW )=1970.077 E(ELEC)=-25277.856 | | E(HARM)=1812.404 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=60.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6047.005 E(kin)=8955.356 temperature=500.894 | | Etotal =-15002.361 grad(E)=35.062 E(BOND)=3316.316 E(ANGL)=2243.897 | | E(DIHE)=673.107 E(IMPR)=120.372 E(VDW )=1985.638 E(ELEC)=-25330.937 | | E(HARM)=1919.958 E(CDIH)=16.704 E(NCS )=0.000 E(NOE )=52.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.189 E(kin)=115.662 temperature=6.469 | | Etotal =123.046 grad(E)=0.786 E(BOND)=105.071 E(ANGL)=74.942 | | E(DIHE)=2.700 E(IMPR)=2.596 E(VDW )=17.506 E(ELEC)=76.567 | | E(HARM)=46.428 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6410.068 E(kin)=8779.195 temperature=491.041 | | Etotal =-15189.262 grad(E)=34.751 E(BOND)=3275.745 E(ANGL)=2201.895 | | E(DIHE)=670.797 E(IMPR)=117.752 E(VDW )=1954.915 E(ELEC)=-25336.582 | | E(HARM)=1854.506 E(CDIH)=16.622 E(NCS )=0.000 E(NOE )=55.088 | | 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 200 steps ----------------------- | E(kin)+E(total)=1018.839 E(kin)=375.505 temperature=21.003 | | Etotal =773.376 grad(E)=1.214 E(BOND)=172.128 E(ANGL)=125.880 | | E(DIHE)=4.204 E(IMPR)=8.253 E(VDW )=95.395 E(ELEC)=287.808 | | E(HARM)=378.449 E(CDIH)=4.826 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.02888 0.05687 0.00890 ang. mom. [amu A/ps] : -15802.07269 369013.85485-174612.45219 kin. ener. [Kcal/mol] : 1.48653 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: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5998 SELRPN: 0 atoms have been selected out of 5998 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 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= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.03759 -0.00807 -0.01815 ang. mom. [amu A/ps] : -47038.99586-142673.10646 29295.08869 kin. ener. [Kcal/mol] : 0.64791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/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 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 815446 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)=-6720.600 E(kin)=9035.859 temperature=505.396 | | Etotal =-15756.459 grad(E)=33.266 E(BOND)=3176.427 E(ANGL)=2158.787 | | E(DIHE)=2020.351 E(IMPR)=118.940 E(VDW )=1970.077 E(ELEC)=-25277.856 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=60.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5544.406 E(kin)=8728.073 temperature=488.181 | | Etotal =-14272.479 grad(E)=34.500 E(BOND)=3221.812 E(ANGL)=2483.218 | | E(DIHE)=1852.217 E(IMPR)=152.503 E(VDW )=1488.542 E(ELEC)=-23541.706 | | E(HARM)=0.000 E(CDIH)=19.964 E(NCS )=0.000 E(NOE )=50.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6171.748 E(kin)=8787.001 temperature=491.477 | | Etotal =-14958.748 grad(E)=33.928 E(BOND)=3207.817 E(ANGL)=2320.387 | | E(DIHE)=1905.120 E(IMPR)=142.220 E(VDW )=1910.966 E(ELEC)=-24533.343 | | E(HARM)=0.000 E(CDIH)=22.143 E(NCS )=0.000 E(NOE )=65.941 | | 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)=420.883 E(kin)=123.058 temperature=6.883 | | Etotal =447.494 grad(E)=0.556 E(BOND)=78.095 E(ANGL)=90.546 | | E(DIHE)=45.649 E(IMPR)=10.344 E(VDW )=220.381 E(ELEC)=552.823 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=6.842 | | 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 810054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4860.317 E(kin)=8822.645 temperature=493.471 | | Etotal =-13682.962 grad(E)=35.635 E(BOND)=3322.764 E(ANGL)=2600.831 | | E(DIHE)=1843.411 E(IMPR)=173.811 E(VDW )=847.545 E(ELEC)=-22544.786 | | E(HARM)=0.000 E(CDIH)=28.946 E(NCS )=0.000 E(NOE )=44.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5139.735 E(kin)=8861.479 temperature=495.643 | | Etotal =-14001.214 grad(E)=34.808 E(BOND)=3286.780 E(ANGL)=2547.666 | | E(DIHE)=1834.845 E(IMPR)=161.496 E(VDW )=1090.992 E(ELEC)=-23001.843 | | E(HARM)=0.000 E(CDIH)=19.816 E(NCS )=0.000 E(NOE )=59.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.934 E(kin)=110.473 temperature=6.179 | | Etotal =206.224 grad(E)=0.513 E(BOND)=82.827 E(ANGL)=66.532 | | E(DIHE)=7.848 E(IMPR)=4.998 E(VDW )=149.412 E(ELEC)=277.529 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=10.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5655.741 E(kin)=8824.240 temperature=493.560 | | Etotal =-14479.981 grad(E)=34.368 E(BOND)=3247.298 E(ANGL)=2434.027 | | E(DIHE)=1869.982 E(IMPR)=151.858 E(VDW )=1500.979 E(ELEC)=-23767.593 | | E(HARM)=0.000 E(CDIH)=20.979 E(NCS )=0.000 E(NOE )=62.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=611.579 E(kin)=122.721 temperature=6.864 | | Etotal =592.121 grad(E)=0.693 E(BOND)=89.657 E(ANGL)=138.659 | | E(DIHE)=48.035 E(IMPR)=12.605 E(VDW )=451.148 E(ELEC)=881.868 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=9.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 799638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4370.962 E(kin)=8934.063 temperature=499.703 | | Etotal =-13305.025 grad(E)=35.981 E(BOND)=3256.147 E(ANGL)=2657.224 | | E(DIHE)=1900.667 E(IMPR)=178.956 E(VDW )=540.895 E(ELEC)=-21932.916 | | E(HARM)=0.000 E(CDIH)=23.017 E(NCS )=0.000 E(NOE )=70.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4588.023 E(kin)=8883.248 temperature=496.860 | | Etotal =-13471.271 grad(E)=35.328 E(BOND)=3352.244 E(ANGL)=2646.281 | | E(DIHE)=1870.591 E(IMPR)=179.963 E(VDW )=679.355 E(ELEC)=-22280.579 | | E(HARM)=0.000 E(CDIH)=17.934 E(NCS )=0.000 E(NOE )=62.941 | | 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)=134.821 E(kin)=84.676 temperature=4.736 | | Etotal =145.814 grad(E)=0.531 E(BOND)=62.390 E(ANGL)=66.828 | | E(DIHE)=21.072 E(IMPR)=3.669 E(VDW )=117.467 E(ELEC)=187.462 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5299.835 E(kin)=8843.909 temperature=494.660 | | Etotal =-14143.744 grad(E)=34.688 E(BOND)=3282.280 E(ANGL)=2504.778 | | E(DIHE)=1870.185 E(IMPR)=161.227 E(VDW )=1227.104 E(ELEC)=-23271.922 | | E(HARM)=0.000 E(CDIH)=19.964 E(NCS )=0.000 E(NOE )=62.639 | | 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 150 steps ----------------------- | E(kin)+E(total)=713.267 E(kin)=114.909 temperature=6.427 | | Etotal =683.327 grad(E)=0.787 E(BOND)=95.414 E(ANGL)=155.942 | | E(DIHE)=41.065 E(IMPR)=16.910 E(VDW )=538.799 E(ELEC)=1010.720 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=8.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4165.032 E(kin)=8856.584 temperature=495.369 | | Etotal =-13021.615 grad(E)=35.858 E(BOND)=3408.829 E(ANGL)=2693.432 | | E(DIHE)=1845.920 E(IMPR)=175.236 E(VDW )=626.273 E(ELEC)=-21860.086 | | E(HARM)=0.000 E(CDIH)=20.874 E(NCS )=0.000 E(NOE )=67.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4239.231 E(kin)=8912.494 temperature=498.496 | | Etotal =-13151.725 grad(E)=35.676 E(BOND)=3398.062 E(ANGL)=2650.163 | | E(DIHE)=1874.181 E(IMPR)=188.283 E(VDW )=613.007 E(ELEC)=-21961.167 | | E(HARM)=0.000 E(CDIH)=21.186 E(NCS )=0.000 E(NOE )=64.561 | | 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)=58.446 E(kin)=91.742 temperature=5.131 | | Etotal =97.068 grad(E)=0.507 E(BOND)=83.785 E(ANGL)=61.458 | | E(DIHE)=28.421 E(IMPR)=7.973 E(VDW )=29.057 E(ELEC)=70.454 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=5.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5034.684 E(kin)=8861.055 temperature=495.619 | | Etotal =-13895.739 grad(E)=34.935 E(BOND)=3311.225 E(ANGL)=2541.124 | | E(DIHE)=1871.184 E(IMPR)=167.991 E(VDW )=1073.580 E(ELEC)=-22944.233 | | E(HARM)=0.000 E(CDIH)=20.270 E(NCS )=0.000 E(NOE )=63.119 | | 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)=770.280 E(kin)=113.531 temperature=6.350 | | Etotal =732.855 grad(E)=0.843 E(BOND)=105.339 E(ANGL)=152.137 | | E(DIHE)=38.337 E(IMPR)=19.173 E(VDW )=537.260 E(ELEC)=1043.813 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=7.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4139.284 E(kin)=8900.143 temperature=497.805 | | Etotal =-13039.427 grad(E)=35.225 E(BOND)=3434.201 E(ANGL)=2625.808 | | E(DIHE)=1856.192 E(IMPR)=183.741 E(VDW )=730.674 E(ELEC)=-21957.311 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=71.703 | | 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)=-4133.242 E(kin)=8934.918 temperature=499.751 | | Etotal =-13068.160 grad(E)=35.736 E(BOND)=3387.678 E(ANGL)=2689.359 | | E(DIHE)=1844.918 E(IMPR)=183.998 E(VDW )=637.656 E(ELEC)=-21901.976 | | E(HARM)=0.000 E(CDIH)=21.582 E(NCS )=0.000 E(NOE )=68.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.297 E(kin)=88.187 temperature=4.933 | | Etotal =90.950 grad(E)=0.524 E(BOND)=75.373 E(ANGL)=68.180 | | E(DIHE)=6.451 E(IMPR)=7.848 E(VDW )=51.909 E(ELEC)=66.535 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=5.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4854.396 E(kin)=8875.828 temperature=496.445 | | Etotal =-13730.224 grad(E)=35.095 E(BOND)=3326.516 E(ANGL)=2570.771 | | E(DIHE)=1865.931 E(IMPR)=171.192 E(VDW )=986.395 E(ELEC)=-22735.782 | | E(HARM)=0.000 E(CDIH)=20.532 E(NCS )=0.000 E(NOE )=64.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=777.715 E(kin)=112.870 temperature=6.313 | | Etotal =735.458 grad(E)=0.852 E(BOND)=104.635 E(ANGL)=151.532 | | E(DIHE)=35.979 E(IMPR)=18.639 E(VDW )=511.725 E(ELEC)=1022.903 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4101.213 E(kin)=8929.277 temperature=499.435 | | Etotal =-13030.490 grad(E)=35.126 E(BOND)=3474.575 E(ANGL)=2622.727 | | E(DIHE)=1854.697 E(IMPR)=175.107 E(VDW )=648.434 E(ELEC)=-21894.871 | | E(HARM)=0.000 E(CDIH)=27.134 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4085.438 E(kin)=8935.327 temperature=499.773 | | Etotal =-13020.766 grad(E)=35.707 E(BOND)=3392.658 E(ANGL)=2677.911 | | E(DIHE)=1861.526 E(IMPR)=178.414 E(VDW )=671.143 E(ELEC)=-21887.502 | | E(HARM)=0.000 E(CDIH)=19.559 E(NCS )=0.000 E(NOE )=65.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.131 E(kin)=83.234 temperature=4.655 | | Etotal =83.577 grad(E)=0.428 E(BOND)=60.895 E(ANGL)=58.664 | | E(DIHE)=8.060 E(IMPR)=5.013 E(VDW )=46.480 E(ELEC)=53.095 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=4.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4726.236 E(kin)=8885.744 temperature=497.000 | | Etotal =-13611.981 grad(E)=35.197 E(BOND)=3337.540 E(ANGL)=2588.628 | | E(DIHE)=1865.197 E(IMPR)=172.396 E(VDW )=933.853 E(ELEC)=-22594.402 | | E(HARM)=0.000 E(CDIH)=20.370 E(NCS )=0.000 E(NOE )=64.438 | | 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 300 steps ----------------------- | E(kin)+E(total)=765.696 E(kin)=110.737 temperature=6.194 | | Etotal =722.371 grad(E)=0.829 E(BOND)=101.732 E(ANGL)=145.955 | | E(DIHE)=33.049 E(IMPR)=17.347 E(VDW )=482.060 E(ELEC)=986.080 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=7.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-4023.771 E(kin)=8937.579 temperature=499.899 | | Etotal =-12961.349 grad(E)=35.618 E(BOND)=3380.056 E(ANGL)=2658.966 | | E(DIHE)=1848.428 E(IMPR)=164.766 E(VDW )=714.600 E(ELEC)=-21819.322 | | E(HARM)=0.000 E(CDIH)=20.522 E(NCS )=0.000 E(NOE )=70.634 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4035.186 E(kin)=8931.428 temperature=499.555 | | Etotal =-12966.614 grad(E)=35.761 E(BOND)=3401.770 E(ANGL)=2643.712 | | E(DIHE)=1858.692 E(IMPR)=176.613 E(VDW )=627.073 E(ELEC)=-21760.380 | | E(HARM)=0.000 E(CDIH)=21.499 E(NCS )=0.000 E(NOE )=64.406 | | 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)=28.088 E(kin)=77.697 temperature=4.346 | | Etotal =84.258 grad(E)=0.561 E(BOND)=59.389 E(ANGL)=63.068 | | E(DIHE)=11.072 E(IMPR)=4.611 E(VDW )=40.057 E(ELEC)=51.964 | | E(HARM)=0.000 E(CDIH)=7.064 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4627.515 E(kin)=8892.271 temperature=497.365 | | Etotal =-13519.785 grad(E)=35.278 E(BOND)=3346.716 E(ANGL)=2596.497 | | E(DIHE)=1864.268 E(IMPR)=172.998 E(VDW )=890.028 E(ELEC)=-22475.256 | | E(HARM)=0.000 E(CDIH)=20.531 E(NCS )=0.000 E(NOE )=64.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=749.081 E(kin)=107.837 temperature=6.032 | | Etotal =706.603 grad(E)=0.821 E(BOND)=99.398 E(ANGL)=138.562 | | E(DIHE)=30.966 E(IMPR)=16.222 E(VDW )=459.280 E(ELEC)=958.648 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=6.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-4031.896 E(kin)=8874.650 temperature=496.380 | | Etotal =-12906.546 grad(E)=35.963 E(BOND)=3407.398 E(ANGL)=2713.738 | | E(DIHE)=1846.421 E(IMPR)=185.634 E(VDW )=684.124 E(ELEC)=-21827.323 | | E(HARM)=0.000 E(CDIH)=22.144 E(NCS )=0.000 E(NOE )=61.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3981.765 E(kin)=8940.426 temperature=500.059 | | Etotal =-12922.190 grad(E)=35.794 E(BOND)=3397.725 E(ANGL)=2688.859 | | E(DIHE)=1847.486 E(IMPR)=179.969 E(VDW )=688.350 E(ELEC)=-21812.865 | | E(HARM)=0.000 E(CDIH)=21.395 E(NCS )=0.000 E(NOE )=66.891 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.930 E(kin)=71.867 temperature=4.020 | | Etotal =77.659 grad(E)=0.406 E(BOND)=70.689 E(ANGL)=58.372 | | E(DIHE)=8.427 E(IMPR)=7.938 E(VDW )=28.588 E(ELEC)=44.458 | | E(HARM)=0.000 E(CDIH)=6.159 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4546.796 E(kin)=8898.290 temperature=497.702 | | Etotal =-13445.086 grad(E)=35.342 E(BOND)=3353.092 E(ANGL)=2608.042 | | E(DIHE)=1862.170 E(IMPR)=173.870 E(VDW )=864.818 E(ELEC)=-22392.457 | | E(HARM)=0.000 E(CDIH)=20.639 E(NCS )=0.000 E(NOE )=64.740 | | 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 400 steps ----------------------- | E(kin)+E(total)=732.611 E(kin)=105.235 temperature=5.886 | | Etotal =690.428 grad(E)=0.799 E(BOND)=97.745 E(ANGL)=134.753 | | E(DIHE)=29.643 E(IMPR)=15.603 E(VDW )=434.881 E(ELEC)=923.237 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=6.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3948.470 E(kin)=8912.366 temperature=498.489 | | Etotal =-12860.837 grad(E)=36.435 E(BOND)=3415.383 E(ANGL)=2706.031 | | E(DIHE)=1829.926 E(IMPR)=182.954 E(VDW )=686.888 E(ELEC)=-21759.180 | | E(HARM)=0.000 E(CDIH)=22.397 E(NCS )=0.000 E(NOE )=54.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3973.274 E(kin)=8933.024 temperature=499.645 | | Etotal =-12906.297 grad(E)=35.859 E(BOND)=3414.674 E(ANGL)=2680.735 | | E(DIHE)=1832.730 E(IMPR)=185.681 E(VDW )=642.762 E(ELEC)=-21753.763 | | E(HARM)=0.000 E(CDIH)=23.427 E(NCS )=0.000 E(NOE )=67.456 | | 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)=24.530 E(kin)=75.721 temperature=4.235 | | Etotal =78.985 grad(E)=0.489 E(BOND)=62.321 E(ANGL)=51.924 | | E(DIHE)=14.986 E(IMPR)=7.803 E(VDW )=35.638 E(ELEC)=46.556 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=9.287 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4483.071 E(kin)=8902.149 temperature=497.918 | | Etotal =-13385.221 grad(E)=35.400 E(BOND)=3359.934 E(ANGL)=2616.119 | | E(DIHE)=1858.899 E(IMPR)=175.182 E(VDW )=840.145 E(ELEC)=-22321.491 | | E(HARM)=0.000 E(CDIH)=20.949 E(NCS )=0.000 E(NOE )=65.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=713.889 E(kin)=102.957 temperature=5.759 | | Etotal =673.119 grad(E)=0.788 E(BOND)=96.430 E(ANGL)=130.239 | | E(DIHE)=29.860 E(IMPR)=15.393 E(VDW )=416.076 E(ELEC)=893.415 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=7.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3895.232 E(kin)=8847.463 temperature=494.859 | | Etotal =-12742.695 grad(E)=36.222 E(BOND)=3555.742 E(ANGL)=2690.005 | | E(DIHE)=1876.407 E(IMPR)=189.916 E(VDW )=771.828 E(ELEC)=-21921.472 | | E(HARM)=0.000 E(CDIH)=27.477 E(NCS )=0.000 E(NOE )=67.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3890.107 E(kin)=8929.781 temperature=499.463 | | Etotal =-12819.888 grad(E)=35.890 E(BOND)=3428.783 E(ANGL)=2672.831 | | E(DIHE)=1857.104 E(IMPR)=185.378 E(VDW )=664.258 E(ELEC)=-21718.511 | | E(HARM)=0.000 E(CDIH)=22.301 E(NCS )=0.000 E(NOE )=67.966 | | 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)=43.964 E(kin)=65.680 temperature=3.674 | | Etotal =70.677 grad(E)=0.282 E(BOND)=67.029 E(ANGL)=49.111 | | E(DIHE)=17.964 E(IMPR)=6.860 E(VDW )=59.598 E(ELEC)=115.888 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=10.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4423.775 E(kin)=8904.913 temperature=498.072 | | Etotal =-13328.687 grad(E)=35.449 E(BOND)=3366.819 E(ANGL)=2621.791 | | E(DIHE)=1858.719 E(IMPR)=176.202 E(VDW )=822.556 E(ELEC)=-22261.193 | | E(HARM)=0.000 E(CDIH)=21.084 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=700.365 E(kin)=100.201 temperature=5.604 | | Etotal =661.093 grad(E)=0.767 E(BOND)=96.150 E(ANGL)=125.685 | | E(DIHE)=28.897 E(IMPR)=15.077 E(VDW )=398.681 E(ELEC)=867.431 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=7.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3835.311 E(kin)=8906.254 temperature=498.147 | | Etotal =-12741.565 grad(E)=36.058 E(BOND)=3470.232 E(ANGL)=2773.112 | | E(DIHE)=1832.336 E(IMPR)=199.825 E(VDW )=698.751 E(ELEC)=-21802.732 | | E(HARM)=0.000 E(CDIH)=25.999 E(NCS )=0.000 E(NOE )=60.911 | | 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)=-3856.915 E(kin)=8933.931 temperature=499.695 | | Etotal =-12790.846 grad(E)=35.882 E(BOND)=3427.607 E(ANGL)=2681.238 | | E(DIHE)=1852.229 E(IMPR)=187.546 E(VDW )=745.384 E(ELEC)=-21770.217 | | E(HARM)=0.000 E(CDIH)=21.030 E(NCS )=0.000 E(NOE )=64.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.174 E(kin)=58.237 temperature=3.257 | | Etotal =60.949 grad(E)=0.329 E(BOND)=66.409 E(ANGL)=49.547 | | E(DIHE)=15.424 E(IMPR)=5.110 E(VDW )=43.601 E(ELEC)=70.387 | | E(HARM)=0.000 E(CDIH)=5.945 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 550 steps ----------------------------- | E(kin)+E(total)=-4372.242 E(kin)=8907.551 temperature=498.220 | | Etotal =-13279.793 grad(E)=35.488 E(BOND)=3372.345 E(ANGL)=2627.195 | | E(DIHE)=1858.129 E(IMPR)=177.233 E(VDW )=815.541 E(ELEC)=-22216.559 | | E(HARM)=0.000 E(CDIH)=21.079 E(NCS )=0.000 E(NOE )=65.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=687.398 E(kin)=97.496 temperature=5.453 | | Etotal =649.274 grad(E)=0.749 E(BOND)=95.450 E(ANGL)=121.967 | | E(DIHE)=28.004 E(IMPR)=14.821 E(VDW )=381.001 E(ELEC)=839.289 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=7.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3708.950 E(kin)=8872.598 temperature=496.265 | | Etotal =-12581.548 grad(E)=36.467 E(BOND)=3512.295 E(ANGL)=2774.805 | | E(DIHE)=1863.162 E(IMPR)=187.508 E(VDW )=719.692 E(ELEC)=-21739.826 | | E(HARM)=0.000 E(CDIH)=20.633 E(NCS )=0.000 E(NOE )=80.182 | | 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)=-3754.000 E(kin)=8925.131 temperature=499.203 | | Etotal =-12679.131 grad(E)=35.997 E(BOND)=3426.349 E(ANGL)=2727.974 | | E(DIHE)=1838.690 E(IMPR)=196.070 E(VDW )=717.525 E(ELEC)=-21676.509 | | E(HARM)=0.000 E(CDIH)=22.957 E(NCS )=0.000 E(NOE )=67.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.673 E(kin)=51.217 temperature=2.865 | | Etotal =61.458 grad(E)=0.312 E(BOND)=67.589 E(ANGL)=58.688 | | E(DIHE)=14.085 E(IMPR)=8.194 E(VDW )=18.558 E(ELEC)=59.616 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=7.281 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4320.722 E(kin)=8909.016 temperature=498.302 | | Etotal =-13229.738 grad(E)=35.530 E(BOND)=3376.846 E(ANGL)=2635.593 | | E(DIHE)=1856.509 E(IMPR)=178.803 E(VDW )=807.373 E(ELEC)=-22171.555 | | E(HARM)=0.000 E(CDIH)=21.236 E(NCS )=0.000 E(NOE )=65.458 | | 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 600 steps ----------------------- | E(kin)+E(total)=680.066 E(kin)=94.634 temperature=5.293 | | Etotal =643.664 grad(E)=0.736 E(BOND)=94.630 E(ANGL)=121.240 | | E(DIHE)=27.646 E(IMPR)=15.299 E(VDW )=365.825 E(ELEC)=817.484 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=7.639 | | 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 746406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3846.389 E(kin)=8980.616 temperature=502.307 | | Etotal =-12827.005 grad(E)=35.649 E(BOND)=3344.557 E(ANGL)=2637.536 | | E(DIHE)=1825.407 E(IMPR)=200.672 E(VDW )=658.693 E(ELEC)=-21572.114 | | E(HARM)=0.000 E(CDIH)=20.871 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3795.574 E(kin)=8956.374 temperature=500.951 | | Etotal =-12751.948 grad(E)=35.941 E(BOND)=3407.220 E(ANGL)=2696.286 | | E(DIHE)=1842.556 E(IMPR)=178.294 E(VDW )=651.641 E(ELEC)=-21613.229 | | E(HARM)=0.000 E(CDIH)=19.197 E(NCS )=0.000 E(NOE )=66.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.031 E(kin)=53.893 temperature=3.014 | | Etotal =63.879 grad(E)=0.344 E(BOND)=50.150 E(ANGL)=46.218 | | E(DIHE)=10.036 E(IMPR)=9.923 E(VDW )=30.721 E(ELEC)=55.677 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4280.326 E(kin)=8912.659 temperature=498.505 | | Etotal =-13192.985 grad(E)=35.562 E(BOND)=3379.182 E(ANGL)=2640.262 | | E(DIHE)=1855.436 E(IMPR)=178.764 E(VDW )=795.393 E(ELEC)=-22128.606 | | E(HARM)=0.000 E(CDIH)=21.079 E(NCS )=0.000 E(NOE )=65.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=668.300 E(kin)=93.002 temperature=5.202 | | Etotal =631.630 grad(E)=0.722 E(BOND)=92.331 E(ANGL)=118.297 | | E(DIHE)=26.964 E(IMPR)=14.955 E(VDW )=354.017 E(ELEC)=799.529 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=7.672 | | 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 745544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3835.183 E(kin)=8920.421 temperature=498.940 | | Etotal =-12755.604 grad(E)=35.802 E(BOND)=3374.241 E(ANGL)=2612.438 | | E(DIHE)=1862.508 E(IMPR)=180.092 E(VDW )=614.653 E(ELEC)=-21489.501 | | E(HARM)=0.000 E(CDIH)=21.627 E(NCS )=0.000 E(NOE )=68.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3831.983 E(kin)=8936.020 temperature=499.812 | | Etotal =-12768.003 grad(E)=35.915 E(BOND)=3382.598 E(ANGL)=2662.442 | | E(DIHE)=1835.791 E(IMPR)=192.357 E(VDW )=661.425 E(ELEC)=-21588.684 | | E(HARM)=0.000 E(CDIH)=22.907 E(NCS )=0.000 E(NOE )=63.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.921 E(kin)=38.378 temperature=2.147 | | Etotal =38.222 grad(E)=0.166 E(BOND)=47.894 E(ANGL)=33.606 | | E(DIHE)=10.586 E(IMPR)=6.869 E(VDW )=28.169 E(ELEC)=46.090 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=10.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4248.301 E(kin)=8914.327 temperature=498.599 | | Etotal =-13162.629 grad(E)=35.587 E(BOND)=3379.426 E(ANGL)=2641.846 | | E(DIHE)=1854.033 E(IMPR)=179.735 E(VDW )=785.824 E(ELEC)=-22090.041 | | E(HARM)=0.000 E(CDIH)=21.209 E(NCS )=0.000 E(NOE )=65.339 | | 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 700 steps ----------------------- | E(kin)+E(total)=654.271 E(kin)=90.404 temperature=5.057 | | Etotal =618.501 grad(E)=0.703 E(BOND)=89.893 E(ANGL)=114.490 | | E(DIHE)=26.622 E(IMPR)=14.943 E(VDW )=342.962 E(ELEC)=782.990 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=7.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3782.610 E(kin)=8953.279 temperature=500.777 | | Etotal =-12735.889 grad(E)=35.984 E(BOND)=3338.909 E(ANGL)=2710.320 | | E(DIHE)=1818.680 E(IMPR)=173.471 E(VDW )=604.550 E(ELEC)=-21495.226 | | E(HARM)=0.000 E(CDIH)=23.330 E(NCS )=0.000 E(NOE )=90.078 | | 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)=-3831.192 E(kin)=8935.473 temperature=499.782 | | Etotal =-12766.665 grad(E)=35.853 E(BOND)=3390.983 E(ANGL)=2682.370 | | E(DIHE)=1843.770 E(IMPR)=176.168 E(VDW )=637.360 E(ELEC)=-21579.652 | | E(HARM)=0.000 E(CDIH)=17.484 E(NCS )=0.000 E(NOE )=64.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.953 E(kin)=37.483 temperature=2.096 | | Etotal =46.750 grad(E)=0.147 E(BOND)=45.983 E(ANGL)=33.859 | | E(DIHE)=13.318 E(IMPR)=6.302 E(VDW )=28.830 E(ELEC)=53.700 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=10.474 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4220.494 E(kin)=8915.737 temperature=498.678 | | Etotal =-13136.231 grad(E)=35.605 E(BOND)=3380.197 E(ANGL)=2644.548 | | E(DIHE)=1853.349 E(IMPR)=179.497 E(VDW )=775.927 E(ELEC)=-22056.015 | | E(HARM)=0.000 E(CDIH)=20.961 E(NCS )=0.000 E(NOE )=65.306 | | 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 750 steps ----------------------- | E(kin)+E(total)=640.636 E(kin)=88.032 temperature=4.924 | | Etotal =605.757 grad(E)=0.683 E(BOND)=87.700 E(ANGL)=111.413 | | E(DIHE)=26.074 E(IMPR)=14.555 E(VDW )=333.479 E(ELEC)=767.205 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=8.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3824.633 E(kin)=8920.772 temperature=498.959 | | Etotal =-12745.405 grad(E)=36.023 E(BOND)=3350.142 E(ANGL)=2667.144 | | E(DIHE)=1819.241 E(IMPR)=194.764 E(VDW )=656.785 E(ELEC)=-21524.938 | | E(HARM)=0.000 E(CDIH)=21.884 E(NCS )=0.000 E(NOE )=69.572 | | 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)=-3814.329 E(kin)=8944.838 temperature=500.305 | | Etotal =-12759.167 grad(E)=35.817 E(BOND)=3383.610 E(ANGL)=2700.130 | | E(DIHE)=1808.400 E(IMPR)=187.335 E(VDW )=636.090 E(ELEC)=-21567.553 | | E(HARM)=0.000 E(CDIH)=20.907 E(NCS )=0.000 E(NOE )=71.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.538 E(kin)=54.149 temperature=3.029 | | Etotal =55.273 grad(E)=0.220 E(BOND)=55.652 E(ANGL)=51.208 | | E(DIHE)=8.164 E(IMPR)=9.205 E(VDW )=18.965 E(ELEC)=38.202 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=14.211 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-4195.109 E(kin)=8917.556 temperature=498.779 | | Etotal =-13112.665 grad(E)=35.618 E(BOND)=3380.410 E(ANGL)=2648.022 | | E(DIHE)=1850.539 E(IMPR)=179.987 E(VDW )=767.187 E(ELEC)=-22025.486 | | E(HARM)=0.000 E(CDIH)=20.958 E(NCS )=0.000 E(NOE )=65.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=628.071 E(kin)=86.591 temperature=4.843 | | Etotal =593.742 grad(E)=0.666 E(BOND)=86.051 E(ANGL)=109.462 | | E(DIHE)=27.567 E(IMPR)=14.405 E(VDW )=324.694 E(ELEC)=752.254 | | E(HARM)=0.000 E(CDIH)=5.821 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 748065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3815.502 E(kin)=8932.259 temperature=499.602 | | Etotal =-12747.761 grad(E)=35.601 E(BOND)=3371.176 E(ANGL)=2616.195 | | E(DIHE)=1816.967 E(IMPR)=187.898 E(VDW )=655.075 E(ELEC)=-21501.600 | | E(HARM)=0.000 E(CDIH)=25.351 E(NCS )=0.000 E(NOE )=81.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3796.635 E(kin)=8936.748 temperature=499.853 | | Etotal =-12733.383 grad(E)=35.832 E(BOND)=3379.118 E(ANGL)=2667.017 | | E(DIHE)=1831.783 E(IMPR)=188.245 E(VDW )=635.561 E(ELEC)=-21521.873 | | E(HARM)=0.000 E(CDIH)=21.498 E(NCS )=0.000 E(NOE )=65.269 | | 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)=29.014 E(kin)=60.656 temperature=3.393 | | Etotal =66.007 grad(E)=0.390 E(BOND)=65.631 E(ANGL)=46.744 | | E(DIHE)=11.417 E(IMPR)=6.672 E(VDW )=31.631 E(ELEC)=50.082 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=5.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4171.669 E(kin)=8918.685 temperature=498.843 | | Etotal =-13090.354 grad(E)=35.631 E(BOND)=3380.334 E(ANGL)=2649.139 | | E(DIHE)=1849.436 E(IMPR)=180.472 E(VDW )=759.444 E(ELEC)=-21995.862 | | E(HARM)=0.000 E(CDIH)=20.989 E(NCS )=0.000 E(NOE )=65.693 | | 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 850 steps ----------------------- | E(kin)+E(total)=616.530 E(kin)=85.404 temperature=4.777 | | Etotal =583.106 grad(E)=0.655 E(BOND)=84.986 E(ANGL)=106.890 | | E(DIHE)=27.246 E(IMPR)=14.202 E(VDW )=316.611 E(ELEC)=739.451 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=8.609 | | 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 749131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3770.347 E(kin)=9139.957 temperature=511.219 | | Etotal =-12910.303 grad(E)=35.089 E(BOND)=3243.757 E(ANGL)=2617.601 | | E(DIHE)=1824.141 E(IMPR)=196.169 E(VDW )=750.391 E(ELEC)=-21623.017 | | E(HARM)=0.000 E(CDIH)=20.259 E(NCS )=0.000 E(NOE )=60.395 | | 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)=-3779.624 E(kin)=8938.265 temperature=499.938 | | Etotal =-12717.889 grad(E)=35.826 E(BOND)=3382.129 E(ANGL)=2683.086 | | E(DIHE)=1820.647 E(IMPR)=184.310 E(VDW )=723.007 E(ELEC)=-21601.457 | | E(HARM)=0.000 E(CDIH)=23.950 E(NCS )=0.000 E(NOE )=66.439 | | 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)=21.278 E(kin)=70.552 temperature=3.946 | | Etotal =74.107 grad(E)=0.459 E(BOND)=70.618 E(ANGL)=49.707 | | E(DIHE)=6.604 E(IMPR)=11.113 E(VDW )=37.876 E(ELEC)=63.586 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=9.958 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-4149.889 E(kin)=8919.773 temperature=498.903 | | Etotal =-13069.661 grad(E)=35.642 E(BOND)=3380.434 E(ANGL)=2651.025 | | E(DIHE)=1847.837 E(IMPR)=180.686 E(VDW )=757.420 E(ELEC)=-21973.950 | | E(HARM)=0.000 E(CDIH)=21.154 E(NCS )=0.000 E(NOE )=65.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=605.873 E(kin)=84.766 temperature=4.741 | | Etotal =573.330 grad(E)=0.647 E(BOND)=84.254 E(ANGL)=104.826 | | E(DIHE)=27.332 E(IMPR)=14.076 E(VDW )=307.933 E(ELEC)=724.429 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=8.691 | | 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 750878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3780.970 E(kin)=8996.448 temperature=503.192 | | Etotal =-12777.417 grad(E)=35.783 E(BOND)=3393.644 E(ANGL)=2618.011 | | E(DIHE)=1824.051 E(IMPR)=180.001 E(VDW )=709.747 E(ELEC)=-21571.665 | | E(HARM)=0.000 E(CDIH)=12.391 E(NCS )=0.000 E(NOE )=56.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3791.208 E(kin)=8938.809 temperature=499.968 | | Etotal =-12730.017 grad(E)=35.850 E(BOND)=3384.347 E(ANGL)=2683.746 | | E(DIHE)=1823.702 E(IMPR)=186.792 E(VDW )=751.643 E(ELEC)=-21646.175 | | E(HARM)=0.000 E(CDIH)=23.716 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.504 E(kin)=67.188 temperature=3.758 | | Etotal =76.770 grad(E)=0.346 E(BOND)=57.249 E(ANGL)=45.318 | | E(DIHE)=8.559 E(IMPR)=7.448 E(VDW )=25.615 E(ELEC)=45.697 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4131.011 E(kin)=8920.774 temperature=498.959 | | Etotal =-13051.785 grad(E)=35.653 E(BOND)=3380.640 E(ANGL)=2652.747 | | E(DIHE)=1846.566 E(IMPR)=181.007 E(VDW )=757.116 E(ELEC)=-21956.699 | | E(HARM)=0.000 E(CDIH)=21.289 E(NCS )=0.000 E(NOE )=65.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=595.207 E(kin)=84.040 temperature=4.701 | | Etotal =563.444 grad(E)=0.636 E(BOND)=83.056 E(ANGL)=102.819 | | E(DIHE)=27.214 E(IMPR)=13.873 E(VDW )=299.781 E(ELEC)=708.974 | | E(HARM)=0.000 E(CDIH)=5.948 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 | ------------------------------------------------------------------------------- NBONDS: found 753142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3755.907 E(kin)=9029.342 temperature=505.032 | | Etotal =-12785.250 grad(E)=35.878 E(BOND)=3315.547 E(ANGL)=2638.297 | | E(DIHE)=1841.511 E(IMPR)=196.630 E(VDW )=650.373 E(ELEC)=-21503.666 | | E(HARM)=0.000 E(CDIH)=21.674 E(NCS )=0.000 E(NOE )=54.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3758.374 E(kin)=8938.772 temperature=499.966 | | Etotal =-12697.146 grad(E)=35.877 E(BOND)=3377.861 E(ANGL)=2646.563 | | E(DIHE)=1830.026 E(IMPR)=188.819 E(VDW )=735.035 E(ELEC)=-21560.798 | | E(HARM)=0.000 E(CDIH)=18.221 E(NCS )=0.000 E(NOE )=67.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.756 E(kin)=71.925 temperature=4.023 | | Etotal =80.745 grad(E)=0.262 E(BOND)=78.768 E(ANGL)=29.456 | | E(DIHE)=7.938 E(IMPR)=11.847 E(VDW )=42.039 E(ELEC)=61.015 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=9.183 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-4112.379 E(kin)=8921.674 temperature=499.010 | | Etotal =-13034.053 grad(E)=35.664 E(BOND)=3380.501 E(ANGL)=2652.438 | | E(DIHE)=1845.739 E(IMPR)=181.398 E(VDW )=756.012 E(ELEC)=-21936.904 | | E(HARM)=0.000 E(CDIH)=21.135 E(NCS )=0.000 E(NOE )=65.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=585.887 E(kin)=83.568 temperature=4.674 | | Etotal =554.884 grad(E)=0.625 E(BOND)=82.849 E(ANGL)=100.440 | | E(DIHE)=26.828 E(IMPR)=13.884 E(VDW )=292.381 E(ELEC)=696.522 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=8.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3892.739 E(kin)=8851.186 temperature=495.067 | | Etotal =-12743.925 grad(E)=36.208 E(BOND)=3440.940 E(ANGL)=2615.307 | | E(DIHE)=1821.661 E(IMPR)=180.793 E(VDW )=699.410 E(ELEC)=-21591.567 | | E(HARM)=0.000 E(CDIH)=18.499 E(NCS )=0.000 E(NOE )=71.031 | | 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)=-3867.062 E(kin)=8951.368 temperature=500.671 | | Etotal =-12818.430 grad(E)=35.828 E(BOND)=3374.606 E(ANGL)=2625.168 | | E(DIHE)=1814.523 E(IMPR)=190.049 E(VDW )=648.322 E(ELEC)=-21555.138 | | E(HARM)=0.000 E(CDIH)=19.658 E(NCS )=0.000 E(NOE )=64.381 | | 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)=34.544 E(kin)=58.609 temperature=3.278 | | Etotal =56.538 grad(E)=0.213 E(BOND)=83.242 E(ANGL)=35.618 | | E(DIHE)=9.913 E(IMPR)=5.883 E(VDW )=41.332 E(ELEC)=54.818 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=8.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-4100.697 E(kin)=8923.088 temperature=499.089 | | Etotal =-13023.786 grad(E)=35.672 E(BOND)=3380.220 E(ANGL)=2651.139 | | E(DIHE)=1844.253 E(IMPR)=181.810 E(VDW )=750.884 E(ELEC)=-21918.724 | | E(HARM)=0.000 E(CDIH)=21.065 E(NCS )=0.000 E(NOE )=65.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=574.198 E(kin)=82.793 temperature=4.631 | | Etotal =543.594 grad(E)=0.613 E(BOND)=82.877 E(ANGL)=98.499 | | E(DIHE)=27.098 E(IMPR)=13.734 E(VDW )=286.397 E(ELEC)=684.685 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=8.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3778.431 E(kin)=8974.957 temperature=501.990 | | Etotal =-12753.388 grad(E)=35.788 E(BOND)=3313.923 E(ANGL)=2678.486 | | E(DIHE)=1829.915 E(IMPR)=200.381 E(VDW )=763.044 E(ELEC)=-21619.197 | | E(HARM)=0.000 E(CDIH)=21.062 E(NCS )=0.000 E(NOE )=58.997 | | 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)=-3855.485 E(kin)=8927.881 temperature=499.357 | | Etotal =-12783.366 grad(E)=35.843 E(BOND)=3375.772 E(ANGL)=2657.387 | | E(DIHE)=1822.940 E(IMPR)=190.184 E(VDW )=725.405 E(ELEC)=-21642.214 | | E(HARM)=0.000 E(CDIH)=23.076 E(NCS )=0.000 E(NOE )=64.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.157 E(kin)=49.061 temperature=2.744 | | Etotal =57.531 grad(E)=0.191 E(BOND)=71.921 E(ANGL)=33.086 | | E(DIHE)=8.733 E(IMPR)=4.216 E(VDW )=22.742 E(ELEC)=57.785 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=6.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4089.551 E(kin)=8923.306 temperature=499.101 | | Etotal =-13012.857 grad(E)=35.679 E(BOND)=3380.018 E(ANGL)=2651.423 | | E(DIHE)=1843.284 E(IMPR)=182.190 E(VDW )=749.725 E(ELEC)=-21906.156 | | E(HARM)=0.000 E(CDIH)=21.156 E(NCS )=0.000 E(NOE )=65.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=563.344 E(kin)=81.569 temperature=4.562 | | Etotal =533.593 grad(E)=0.601 E(BOND)=82.416 E(ANGL)=96.501 | | E(DIHE)=26.909 E(IMPR)=13.561 E(VDW )=279.904 E(ELEC)=671.531 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3818.379 E(kin)=8891.268 temperature=497.309 | | Etotal =-12709.647 grad(E)=35.892 E(BOND)=3431.373 E(ANGL)=2652.075 | | E(DIHE)=1821.836 E(IMPR)=185.396 E(VDW )=731.804 E(ELEC)=-21597.824 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=57.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3791.518 E(kin)=8943.672 temperature=500.240 | | Etotal =-12735.190 grad(E)=35.854 E(BOND)=3384.313 E(ANGL)=2643.658 | | E(DIHE)=1828.341 E(IMPR)=190.386 E(VDW )=756.861 E(ELEC)=-21617.694 | | E(HARM)=0.000 E(CDIH)=18.172 E(NCS )=0.000 E(NOE )=60.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.859 E(kin)=58.791 temperature=3.288 | | Etotal =67.219 grad(E)=0.273 E(BOND)=87.134 E(ANGL)=37.522 | | E(DIHE)=5.901 E(IMPR)=7.272 E(VDW )=29.466 E(ELEC)=60.793 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=7.892 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-4076.593 E(kin)=8924.192 temperature=499.151 | | Etotal =-13000.785 grad(E)=35.687 E(BOND)=3380.204 E(ANGL)=2651.086 | | E(DIHE)=1842.634 E(IMPR)=182.547 E(VDW )=750.036 E(ELEC)=-21893.614 | | E(HARM)=0.000 E(CDIH)=21.027 E(NCS )=0.000 E(NOE )=65.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=554.357 E(kin)=80.819 temperature=4.520 | | Etotal =525.115 grad(E)=0.592 E(BOND)=82.632 E(ANGL)=94.717 | | E(DIHE)=26.522 E(IMPR)=13.454 E(VDW )=273.825 E(ELEC)=659.521 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=8.514 | | 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 757035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3790.448 E(kin)=9055.658 temperature=506.504 | | Etotal =-12846.106 grad(E)=35.446 E(BOND)=3344.246 E(ANGL)=2588.171 | | E(DIHE)=1847.485 E(IMPR)=183.248 E(VDW )=532.406 E(ELEC)=-21423.694 | | E(HARM)=0.000 E(CDIH)=22.840 E(NCS )=0.000 E(NOE )=59.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3748.170 E(kin)=8939.583 temperature=500.011 | | Etotal =-12687.753 grad(E)=35.782 E(BOND)=3346.958 E(ANGL)=2647.953 | | E(DIHE)=1840.453 E(IMPR)=181.383 E(VDW )=631.812 E(ELEC)=-21414.693 | | E(HARM)=0.000 E(CDIH)=20.338 E(NCS )=0.000 E(NOE )=58.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.314 E(kin)=59.832 temperature=3.347 | | Etotal =70.355 grad(E)=0.249 E(BOND)=78.780 E(ANGL)=40.384 | | E(DIHE)=8.759 E(IMPR)=5.488 E(VDW )=60.112 E(ELEC)=80.873 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=4.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4062.909 E(kin)=8924.833 temperature=499.186 | | Etotal =-12987.742 grad(E)=35.691 E(BOND)=3378.819 E(ANGL)=2650.955 | | E(DIHE)=1842.544 E(IMPR)=182.498 E(VDW )=745.110 E(ELEC)=-21873.659 | | E(HARM)=0.000 E(CDIH)=20.998 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=546.710 E(kin)=80.114 temperature=4.481 | | Etotal =518.049 grad(E)=0.582 E(BOND)=82.742 E(ANGL)=93.091 | | E(DIHE)=26.029 E(IMPR)=13.220 E(VDW )=269.378 E(ELEC)=652.898 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=8.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3792.461 E(kin)=9037.823 temperature=505.506 | | Etotal =-12830.284 grad(E)=35.182 E(BOND)=3404.327 E(ANGL)=2560.252 | | E(DIHE)=1809.668 E(IMPR)=185.356 E(VDW )=612.401 E(ELEC)=-21469.221 | | E(HARM)=0.000 E(CDIH)=12.076 E(NCS )=0.000 E(NOE )=54.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3786.959 E(kin)=8938.174 temperature=499.933 | | Etotal =-12725.133 grad(E)=35.706 E(BOND)=3348.022 E(ANGL)=2643.273 | | E(DIHE)=1832.301 E(IMPR)=184.821 E(VDW )=602.543 E(ELEC)=-21420.565 | | E(HARM)=0.000 E(CDIH)=18.140 E(NCS )=0.000 E(NOE )=66.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.852 E(kin)=47.467 temperature=2.655 | | Etotal =50.500 grad(E)=0.290 E(BOND)=59.885 E(ANGL)=46.639 | | E(DIHE)=11.829 E(IMPR)=5.083 E(VDW )=41.512 E(ELEC)=54.433 | | E(HARM)=0.000 E(CDIH)=4.445 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 1250 steps ----------------------------- | E(kin)+E(total)=-4051.871 E(kin)=8925.367 temperature=499.216 | | Etotal =-12977.238 grad(E)=35.692 E(BOND)=3377.587 E(ANGL)=2650.648 | | E(DIHE)=1842.134 E(IMPR)=182.591 E(VDW )=739.407 E(ELEC)=-21855.535 | | E(HARM)=0.000 E(CDIH)=20.884 E(NCS )=0.000 E(NOE )=65.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=538.403 E(kin)=79.110 temperature=4.425 | | Etotal =510.284 grad(E)=0.573 E(BOND)=82.172 E(ANGL)=91.698 | | E(DIHE)=25.691 E(IMPR)=13.001 E(VDW )=265.540 E(ELEC)=645.931 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=8.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3806.901 E(kin)=8931.823 temperature=499.577 | | Etotal =-12738.725 grad(E)=35.395 E(BOND)=3402.745 E(ANGL)=2598.770 | | E(DIHE)=1847.522 E(IMPR)=188.734 E(VDW )=715.323 E(ELEC)=-21564.862 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=53.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3822.674 E(kin)=8938.283 temperature=499.939 | | Etotal =-12760.956 grad(E)=35.706 E(BOND)=3345.630 E(ANGL)=2622.247 | | E(DIHE)=1847.510 E(IMPR)=176.113 E(VDW )=674.457 E(ELEC)=-21505.315 | | E(HARM)=0.000 E(CDIH)=17.137 E(NCS )=0.000 E(NOE )=61.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.635 E(kin)=69.475 temperature=3.886 | | Etotal =77.613 grad(E)=0.426 E(BOND)=67.590 E(ANGL)=48.657 | | E(DIHE)=13.562 E(IMPR)=5.358 E(VDW )=35.974 E(ELEC)=52.394 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=12.308 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-4043.056 E(kin)=8925.863 temperature=499.244 | | Etotal =-12968.919 grad(E)=35.692 E(BOND)=3376.358 E(ANGL)=2649.556 | | E(DIHE)=1842.341 E(IMPR)=182.342 E(VDW )=736.909 E(ELEC)=-21842.065 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=64.901 | | 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 1300 steps ----------------------- | E(kin)+E(total)=529.831 E(kin)=78.801 temperature=4.408 | | Etotal =502.331 grad(E)=0.568 E(BOND)=81.890 E(ANGL)=90.587 | | E(DIHE)=25.353 E(IMPR)=12.852 E(VDW )=260.778 E(ELEC)=637.041 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=8.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3895.352 E(kin)=8970.487 temperature=501.740 | | Etotal =-12865.840 grad(E)=35.307 E(BOND)=3343.443 E(ANGL)=2595.746 | | E(DIHE)=1824.705 E(IMPR)=197.118 E(VDW )=650.018 E(ELEC)=-21542.010 | | E(HARM)=0.000 E(CDIH)=17.570 E(NCS )=0.000 E(NOE )=47.571 | | 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)=-3814.925 E(kin)=8951.898 temperature=500.700 | | Etotal =-12766.823 grad(E)=35.691 E(BOND)=3337.641 E(ANGL)=2631.193 | | E(DIHE)=1839.235 E(IMPR)=188.332 E(VDW )=669.904 E(ELEC)=-21513.129 | | E(HARM)=0.000 E(CDIH)=20.430 E(NCS )=0.000 E(NOE )=59.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.301 E(kin)=47.468 temperature=2.655 | | Etotal =57.534 grad(E)=0.241 E(BOND)=73.229 E(ANGL)=47.974 | | E(DIHE)=7.675 E(IMPR)=6.355 E(VDW )=19.870 E(ELEC)=52.423 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=7.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4034.607 E(kin)=8926.828 temperature=499.298 | | Etotal =-12961.434 grad(E)=35.692 E(BOND)=3374.924 E(ANGL)=2648.875 | | E(DIHE)=1842.226 E(IMPR)=182.564 E(VDW )=734.427 E(ELEC)=-21829.882 | | E(HARM)=0.000 E(CDIH)=20.728 E(NCS )=0.000 E(NOE )=64.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=521.731 E(kin)=78.020 temperature=4.364 | | Etotal =494.540 grad(E)=0.559 E(BOND)=81.913 E(ANGL)=89.439 | | E(DIHE)=24.930 E(IMPR)=12.721 E(VDW )=256.244 E(ELEC)=628.292 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=8.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3818.208 E(kin)=8921.555 temperature=499.003 | | Etotal =-12739.763 grad(E)=35.962 E(BOND)=3457.797 E(ANGL)=2589.569 | | E(DIHE)=1872.626 E(IMPR)=196.558 E(VDW )=671.441 E(ELEC)=-21601.558 | | E(HARM)=0.000 E(CDIH)=16.502 E(NCS )=0.000 E(NOE )=57.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3853.383 E(kin)=8930.699 temperature=499.515 | | Etotal =-12784.081 grad(E)=35.661 E(BOND)=3340.635 E(ANGL)=2602.102 | | E(DIHE)=1843.787 E(IMPR)=195.959 E(VDW )=620.916 E(ELEC)=-21468.335 | | E(HARM)=0.000 E(CDIH)=17.899 E(NCS )=0.000 E(NOE )=62.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.213 E(kin)=55.819 temperature=3.122 | | Etotal =68.553 grad(E)=0.331 E(BOND)=84.215 E(ANGL)=30.232 | | E(DIHE)=9.836 E(IMPR)=4.816 E(VDW )=20.029 E(ELEC)=67.234 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=6.378 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-4028.134 E(kin)=8926.966 temperature=499.306 | | Etotal =-12955.100 grad(E)=35.691 E(BOND)=3373.700 E(ANGL)=2647.205 | | E(DIHE)=1842.281 E(IMPR)=183.042 E(VDW )=730.373 E(ELEC)=-21816.970 | | E(HARM)=0.000 E(CDIH)=20.627 E(NCS )=0.000 E(NOE )=64.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=513.494 E(kin)=77.341 temperature=4.326 | | Etotal =486.915 grad(E)=0.553 E(BOND)=82.243 E(ANGL)=88.440 | | E(DIHE)=24.553 E(IMPR)=12.770 E(VDW )=252.535 E(ELEC)=620.739 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3785.175 E(kin)=9057.492 temperature=506.606 | | Etotal =-12842.667 grad(E)=35.486 E(BOND)=3371.786 E(ANGL)=2622.276 | | E(DIHE)=1827.645 E(IMPR)=177.966 E(VDW )=692.755 E(ELEC)=-21616.808 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=74.368 | | 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)=-3786.362 E(kin)=8937.874 temperature=499.916 | | Etotal =-12724.236 grad(E)=35.671 E(BOND)=3336.412 E(ANGL)=2641.881 | | E(DIHE)=1841.267 E(IMPR)=192.502 E(VDW )=697.399 E(ELEC)=-21519.560 | | E(HARM)=0.000 E(CDIH)=19.152 E(NCS )=0.000 E(NOE )=66.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.504 E(kin)=56.983 temperature=3.187 | | Etotal =63.351 grad(E)=0.200 E(BOND)=76.700 E(ANGL)=39.643 | | E(DIHE)=15.783 E(IMPR)=5.706 E(VDW )=43.824 E(ELEC)=70.263 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=8.948 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-4019.797 E(kin)=8927.342 temperature=499.327 | | Etotal =-12947.139 grad(E)=35.690 E(BOND)=3372.414 E(ANGL)=2647.021 | | E(DIHE)=1842.246 E(IMPR)=183.368 E(VDW )=729.236 E(ELEC)=-21806.714 | | E(HARM)=0.000 E(CDIH)=20.576 E(NCS )=0.000 E(NOE )=64.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=506.539 E(kin)=76.754 temperature=4.293 | | Etotal =480.442 grad(E)=0.545 E(BOND)=82.339 E(ANGL)=87.218 | | E(DIHE)=24.304 E(IMPR)=12.710 E(VDW )=248.349 E(ELEC)=612.491 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=8.604 | | 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 757374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3699.339 E(kin)=8951.405 temperature=500.673 | | Etotal =-12650.743 grad(E)=35.727 E(BOND)=3349.011 E(ANGL)=2586.005 | | E(DIHE)=1839.718 E(IMPR)=168.294 E(VDW )=676.384 E(ELEC)=-21352.075 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=69.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3817.236 E(kin)=8925.611 temperature=499.230 | | Etotal =-12742.847 grad(E)=35.659 E(BOND)=3344.498 E(ANGL)=2621.808 | | E(DIHE)=1844.708 E(IMPR)=180.561 E(VDW )=665.543 E(ELEC)=-21484.197 | | E(HARM)=0.000 E(CDIH)=18.519 E(NCS )=0.000 E(NOE )=65.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.803 E(kin)=60.723 temperature=3.396 | | Etotal =81.058 grad(E)=0.209 E(BOND)=73.967 E(ANGL)=41.168 | | E(DIHE)=9.606 E(IMPR)=5.445 E(VDW )=25.250 E(ELEC)=94.573 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=3.683 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-4013.045 E(kin)=8927.284 temperature=499.324 | | Etotal =-12940.329 grad(E)=35.689 E(BOND)=3371.483 E(ANGL)=2646.181 | | E(DIHE)=1842.328 E(IMPR)=183.275 E(VDW )=727.113 E(ELEC)=-21795.964 | | E(HARM)=0.000 E(CDIH)=20.508 E(NCS )=0.000 E(NOE )=64.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=499.412 E(kin)=76.275 temperature=4.266 | | Etotal =474.019 grad(E)=0.537 E(BOND)=82.227 E(ANGL)=86.200 | | E(DIHE)=23.964 E(IMPR)=12.546 E(VDW )=244.486 E(ELEC)=605.219 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=8.488 | | 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 756113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3630.188 E(kin)=8972.326 temperature=501.843 | | Etotal =-12602.513 grad(E)=36.018 E(BOND)=3394.496 E(ANGL)=2663.883 | | E(DIHE)=1806.982 E(IMPR)=189.144 E(VDW )=570.378 E(ELEC)=-21318.014 | | E(HARM)=0.000 E(CDIH)=21.773 E(NCS )=0.000 E(NOE )=68.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3700.270 E(kin)=8933.670 temperature=499.681 | | Etotal =-12633.940 grad(E)=35.787 E(BOND)=3351.618 E(ANGL)=2625.603 | | E(DIHE)=1820.052 E(IMPR)=177.970 E(VDW )=629.709 E(ELEC)=-21320.761 | | E(HARM)=0.000 E(CDIH)=15.919 E(NCS )=0.000 E(NOE )=65.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.595 E(kin)=55.578 temperature=3.109 | | Etotal =64.399 grad(E)=0.279 E(BOND)=61.943 E(ANGL)=42.828 | | E(DIHE)=9.077 E(IMPR)=5.859 E(VDW )=21.245 E(ELEC)=51.719 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=7.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4002.956 E(kin)=8927.490 temperature=499.335 | | Etotal =-12930.446 grad(E)=35.692 E(BOND)=3370.843 E(ANGL)=2645.517 | | E(DIHE)=1841.610 E(IMPR)=183.104 E(VDW )=723.971 E(ELEC)=-21780.635 | | E(HARM)=0.000 E(CDIH)=20.360 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 1550 steps ----------------------- | E(kin)+E(total)=494.419 E(kin)=75.704 temperature=4.234 | | Etotal =469.585 grad(E)=0.531 E(BOND)=81.727 E(ANGL)=85.224 | | E(DIHE)=23.956 E(IMPR)=12.422 E(VDW )=241.156 E(ELEC)=601.340 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=8.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3706.224 E(kin)=8863.864 temperature=495.776 | | Etotal =-12570.088 grad(E)=36.024 E(BOND)=3368.341 E(ANGL)=2670.383 | | E(DIHE)=1811.962 E(IMPR)=176.607 E(VDW )=642.334 E(ELEC)=-21340.108 | | E(HARM)=0.000 E(CDIH)=41.572 E(NCS )=0.000 E(NOE )=58.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3715.037 E(kin)=8945.636 temperature=500.350 | | Etotal =-12660.674 grad(E)=35.726 E(BOND)=3349.469 E(ANGL)=2602.322 | | E(DIHE)=1816.700 E(IMPR)=177.445 E(VDW )=579.579 E(ELEC)=-21268.580 | | E(HARM)=0.000 E(CDIH)=19.960 E(NCS )=0.000 E(NOE )=62.432 | | 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)=24.139 E(kin)=52.761 temperature=2.951 | | Etotal =49.863 grad(E)=0.234 E(BOND)=69.488 E(ANGL)=39.121 | | E(DIHE)=8.921 E(IMPR)=6.194 E(VDW )=35.150 E(ELEC)=58.888 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=4.665 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3993.958 E(kin)=8928.057 temperature=499.367 | | Etotal =-12922.016 grad(E)=35.693 E(BOND)=3370.175 E(ANGL)=2644.167 | | E(DIHE)=1840.831 E(IMPR)=182.927 E(VDW )=719.459 E(ELEC)=-21764.633 | | E(HARM)=0.000 E(CDIH)=20.347 E(NCS )=0.000 E(NOE )=64.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=489.223 E(kin)=75.160 temperature=4.204 | | Etotal =464.650 grad(E)=0.524 E(BOND)=81.457 E(ANGL)=84.501 | | E(DIHE)=24.026 E(IMPR)=12.315 E(VDW )=238.765 E(ELEC)=598.628 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=8.367 | | 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 753644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3706.885 E(kin)=8950.545 temperature=500.625 | | Etotal =-12657.430 grad(E)=35.933 E(BOND)=3323.040 E(ANGL)=2679.770 | | E(DIHE)=1831.233 E(IMPR)=187.682 E(VDW )=632.330 E(ELEC)=-21392.421 | | E(HARM)=0.000 E(CDIH)=15.598 E(NCS )=0.000 E(NOE )=65.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3713.729 E(kin)=8942.479 temperature=500.173 | | Etotal =-12656.209 grad(E)=35.686 E(BOND)=3339.144 E(ANGL)=2657.955 | | E(DIHE)=1828.100 E(IMPR)=182.638 E(VDW )=606.217 E(ELEC)=-21346.218 | | E(HARM)=0.000 E(CDIH)=17.251 E(NCS )=0.000 E(NOE )=58.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.982 E(kin)=43.781 temperature=2.449 | | Etotal =44.883 grad(E)=0.286 E(BOND)=73.165 E(ANGL)=50.838 | | E(DIHE)=5.948 E(IMPR)=6.177 E(VDW )=24.744 E(ELEC)=65.498 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=9.029 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3985.466 E(kin)=8928.494 temperature=499.391 | | Etotal =-12913.961 grad(E)=35.693 E(BOND)=3369.234 E(ANGL)=2644.585 | | E(DIHE)=1840.446 E(IMPR)=182.918 E(VDW )=716.027 E(ELEC)=-21751.954 | | E(HARM)=0.000 E(CDIH)=20.253 E(NCS )=0.000 E(NOE )=64.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=484.147 E(kin)=74.445 temperature=4.164 | | Etotal =459.886 grad(E)=0.518 E(BOND)=81.392 E(ANGL)=83.714 | | E(DIHE)=23.782 E(IMPR)=12.174 E(VDW )=235.958 E(ELEC)=593.945 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=8.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3681.230 E(kin)=8847.483 temperature=494.860 | | Etotal =-12528.713 grad(E)=35.760 E(BOND)=3305.176 E(ANGL)=2661.952 | | E(DIHE)=1838.955 E(IMPR)=186.315 E(VDW )=624.173 E(ELEC)=-21220.827 | | E(HARM)=0.000 E(CDIH)=15.635 E(NCS )=0.000 E(NOE )=59.909 | | 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)=-3706.226 E(kin)=8933.270 temperature=499.658 | | Etotal =-12639.496 grad(E)=35.644 E(BOND)=3336.068 E(ANGL)=2614.948 | | E(DIHE)=1836.669 E(IMPR)=195.501 E(VDW )=602.628 E(ELEC)=-21313.224 | | E(HARM)=0.000 E(CDIH)=19.333 E(NCS )=0.000 E(NOE )=68.581 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.301 E(kin)=59.492 temperature=3.328 | | Etotal =69.232 grad(E)=0.255 E(BOND)=71.640 E(ANGL)=48.101 | | E(DIHE)=5.604 E(IMPR)=4.065 E(VDW )=42.949 E(ELEC)=59.975 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=10.577 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3977.253 E(kin)=8928.635 temperature=499.399 | | Etotal =-12905.888 grad(E)=35.692 E(BOND)=3368.259 E(ANGL)=2643.713 | | E(DIHE)=1840.334 E(IMPR)=183.288 E(VDW )=712.692 E(ELEC)=-21739.050 | | E(HARM)=0.000 E(CDIH)=20.226 E(NCS )=0.000 E(NOE )=64.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=479.354 E(kin)=74.052 temperature=4.142 | | Etotal =455.594 grad(E)=0.513 E(BOND)=81.315 E(ANGL)=83.036 | | E(DIHE)=23.458 E(IMPR)=12.201 E(VDW )=233.367 E(ELEC)=589.911 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=8.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3654.386 E(kin)=8835.960 temperature=494.216 | | Etotal =-12490.346 grad(E)=36.005 E(BOND)=3302.568 E(ANGL)=2684.996 | | E(DIHE)=1855.512 E(IMPR)=208.523 E(VDW )=524.371 E(ELEC)=-21163.258 | | E(HARM)=0.000 E(CDIH)=29.509 E(NCS )=0.000 E(NOE )=67.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3667.043 E(kin)=8935.585 temperature=499.788 | | Etotal =-12602.628 grad(E)=35.690 E(BOND)=3326.221 E(ANGL)=2617.757 | | E(DIHE)=1841.846 E(IMPR)=187.540 E(VDW )=578.645 E(ELEC)=-21235.146 | | E(HARM)=0.000 E(CDIH)=20.504 E(NCS )=0.000 E(NOE )=60.005 | | 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)=29.887 E(kin)=53.505 temperature=2.993 | | Etotal =57.975 grad(E)=0.170 E(BOND)=62.093 E(ANGL)=35.373 | | E(DIHE)=8.789 E(IMPR)=5.885 E(VDW )=27.915 E(ELEC)=60.347 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3968.390 E(kin)=8928.833 temperature=499.410 | | Etotal =-12897.224 grad(E)=35.692 E(BOND)=3367.058 E(ANGL)=2642.972 | | E(DIHE)=1840.378 E(IMPR)=183.410 E(VDW )=708.862 E(ELEC)=-21724.653 | | E(HARM)=0.000 E(CDIH)=20.234 E(NCS )=0.000 E(NOE )=64.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=475.302 E(kin)=73.554 temperature=4.114 | | Etotal =451.978 grad(E)=0.506 E(BOND)=81.133 E(ANGL)=82.173 | | E(DIHE)=23.169 E(IMPR)=12.087 E(VDW )=231.139 E(ELEC)=587.541 | | E(HARM)=0.000 E(CDIH)=5.739 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 753594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3590.850 E(kin)=8964.349 temperature=501.397 | | Etotal =-12555.199 grad(E)=35.561 E(BOND)=3219.392 E(ANGL)=2667.885 | | E(DIHE)=1815.665 E(IMPR)=199.484 E(VDW )=561.880 E(ELEC)=-21103.673 | | E(HARM)=0.000 E(CDIH)=21.484 E(NCS )=0.000 E(NOE )=62.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3586.613 E(kin)=8934.195 temperature=499.710 | | Etotal =-12520.808 grad(E)=35.795 E(BOND)=3355.043 E(ANGL)=2621.311 | | E(DIHE)=1832.896 E(IMPR)=193.925 E(VDW )=583.877 E(ELEC)=-21192.042 | | E(HARM)=0.000 E(CDIH)=22.303 E(NCS )=0.000 E(NOE )=61.880 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.545 E(kin)=58.200 temperature=3.255 | | Etotal =59.201 grad(E)=0.288 E(BOND)=60.290 E(ANGL)=40.593 | | E(DIHE)=15.068 E(IMPR)=7.829 E(VDW )=20.235 E(ELEC)=65.518 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3957.785 E(kin)=8928.982 temperature=499.419 | | Etotal =-12886.768 grad(E)=35.695 E(BOND)=3366.724 E(ANGL)=2642.370 | | E(DIHE)=1840.170 E(IMPR)=183.702 E(VDW )=705.390 E(ELEC)=-21709.858 | | E(HARM)=0.000 E(CDIH)=20.292 E(NCS )=0.000 E(NOE )=64.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=472.859 E(kin)=73.176 temperature=4.093 | | Etotal =450.037 grad(E)=0.502 E(BOND)=80.651 E(ANGL)=81.384 | | E(DIHE)=23.016 E(IMPR)=12.113 E(VDW )=228.854 E(ELEC)=586.000 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=8.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3629.735 E(kin)=8904.275 temperature=498.037 | | Etotal =-12534.010 grad(E)=35.850 E(BOND)=3281.278 E(ANGL)=2600.397 | | E(DIHE)=1845.759 E(IMPR)=194.938 E(VDW )=614.045 E(ELEC)=-21179.102 | | E(HARM)=0.000 E(CDIH)=27.658 E(NCS )=0.000 E(NOE )=81.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3625.406 E(kin)=8943.327 temperature=500.221 | | Etotal =-12568.733 grad(E)=35.706 E(BOND)=3341.360 E(ANGL)=2608.915 | | E(DIHE)=1825.002 E(IMPR)=190.280 E(VDW )=558.472 E(ELEC)=-21179.674 | | E(HARM)=0.000 E(CDIH)=22.946 E(NCS )=0.000 E(NOE )=63.965 | | 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)=27.407 E(kin)=37.579 temperature=2.102 | | Etotal =42.108 grad(E)=0.132 E(BOND)=56.509 E(ANGL)=43.321 | | E(DIHE)=8.628 E(IMPR)=8.203 E(VDW )=43.094 E(ELEC)=51.237 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=9.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3948.802 E(kin)=8929.370 temperature=499.440 | | Etotal =-12878.172 grad(E)=35.695 E(BOND)=3366.038 E(ANGL)=2641.466 | | E(DIHE)=1839.760 E(IMPR)=183.879 E(VDW )=701.420 E(ELEC)=-21695.529 | | E(HARM)=0.000 E(CDIH)=20.363 E(NCS )=0.000 E(NOE )=64.430 | | 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 1850 steps ----------------------- | E(kin)+E(total)=469.550 E(kin)=72.482 temperature=4.054 | | Etotal =446.953 grad(E)=0.495 E(BOND)=80.199 E(ANGL)=80.774 | | E(DIHE)=22.880 E(IMPR)=12.072 E(VDW )=227.105 E(ELEC)=584.446 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=8.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3696.731 E(kin)=8975.231 temperature=502.005 | | Etotal =-12671.962 grad(E)=35.590 E(BOND)=3248.195 E(ANGL)=2576.998 | | E(DIHE)=1850.130 E(IMPR)=195.142 E(VDW )=632.989 E(ELEC)=-21252.321 | | E(HARM)=0.000 E(CDIH)=16.962 E(NCS )=0.000 E(NOE )=59.943 | | 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)=-3658.789 E(kin)=8950.506 temperature=500.622 | | Etotal =-12609.295 grad(E)=35.633 E(BOND)=3331.400 E(ANGL)=2606.890 | | E(DIHE)=1845.895 E(IMPR)=196.246 E(VDW )=647.416 E(ELEC)=-21325.060 | | E(HARM)=0.000 E(CDIH)=19.108 E(NCS )=0.000 E(NOE )=68.808 | | 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)=24.558 E(kin)=54.076 temperature=3.025 | | Etotal =56.668 grad(E)=0.222 E(BOND)=53.382 E(ANGL)=40.358 | | E(DIHE)=7.005 E(IMPR)=5.807 E(VDW )=14.649 E(ELEC)=53.786 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=10.637 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3941.170 E(kin)=8929.926 temperature=499.471 | | Etotal =-12871.096 grad(E)=35.693 E(BOND)=3365.127 E(ANGL)=2640.556 | | E(DIHE)=1839.921 E(IMPR)=184.205 E(VDW )=699.998 E(ELEC)=-21685.779 | | E(HARM)=0.000 E(CDIH)=20.330 E(NCS )=0.000 E(NOE )=64.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=465.668 E(kin)=72.137 temperature=4.035 | | Etotal =443.223 grad(E)=0.490 E(BOND)=79.802 E(ANGL)=80.164 | | E(DIHE)=22.626 E(IMPR)=12.112 E(VDW )=224.276 E(ELEC)=579.811 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=8.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3640.783 E(kin)=8957.368 temperature=501.006 | | Etotal =-12598.152 grad(E)=35.540 E(BOND)=3312.712 E(ANGL)=2562.140 | | E(DIHE)=1851.245 E(IMPR)=204.778 E(VDW )=666.571 E(ELEC)=-21263.874 | | E(HARM)=0.000 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=49.831 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3686.890 E(kin)=8931.158 temperature=499.540 | | Etotal =-12618.048 grad(E)=35.612 E(BOND)=3309.733 E(ANGL)=2589.313 | | E(DIHE)=1836.611 E(IMPR)=199.766 E(VDW )=589.650 E(ELEC)=-21225.718 | | E(HARM)=0.000 E(CDIH)=19.334 E(NCS )=0.000 E(NOE )=63.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.789 E(kin)=38.368 temperature=2.146 | | Etotal =45.547 grad(E)=0.218 E(BOND)=46.564 E(ANGL)=38.232 | | E(DIHE)=13.154 E(IMPR)=8.034 E(VDW )=62.767 E(ELEC)=51.320 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=6.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3934.650 E(kin)=8929.958 temperature=499.473 | | Etotal =-12864.608 grad(E)=35.691 E(BOND)=3363.707 E(ANGL)=2639.242 | | E(DIHE)=1839.836 E(IMPR)=184.604 E(VDW )=697.169 E(ELEC)=-21673.983 | | E(HARM)=0.000 E(CDIH)=20.305 E(NCS )=0.000 E(NOE )=64.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=461.427 E(kin)=71.471 temperature=3.998 | | Etotal =439.389 grad(E)=0.485 E(BOND)=79.608 E(ANGL)=79.778 | | E(DIHE)=22.440 E(IMPR)=12.273 E(VDW )=222.295 E(ELEC)=576.989 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=8.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3679.127 E(kin)=9006.022 temperature=503.728 | | Etotal =-12685.150 grad(E)=35.603 E(BOND)=3321.283 E(ANGL)=2557.176 | | E(DIHE)=1856.573 E(IMPR)=197.333 E(VDW )=604.355 E(ELEC)=-21290.232 | | E(HARM)=0.000 E(CDIH)=17.787 E(NCS )=0.000 E(NOE )=50.576 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3609.058 E(kin)=8946.256 temperature=500.385 | | Etotal =-12555.314 grad(E)=35.739 E(BOND)=3335.056 E(ANGL)=2621.784 | | E(DIHE)=1852.141 E(IMPR)=196.468 E(VDW )=622.440 E(ELEC)=-21260.079 | | E(HARM)=0.000 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=58.436 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.578 E(kin)=42.474 temperature=2.376 | | Etotal =60.631 grad(E)=0.170 E(BOND)=56.558 E(ANGL)=39.842 | | E(DIHE)=4.784 E(IMPR)=9.943 E(VDW )=28.794 E(ELEC)=43.996 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=4.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3926.510 E(kin)=8930.365 temperature=499.496 | | Etotal =-12856.876 grad(E)=35.692 E(BOND)=3362.990 E(ANGL)=2638.806 | | E(DIHE)=1840.144 E(IMPR)=184.901 E(VDW )=695.301 E(ELEC)=-21663.635 | | E(HARM)=0.000 E(CDIH)=20.258 E(NCS )=0.000 E(NOE )=64.360 | | 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 2000 steps ----------------------- | E(kin)+E(total)=458.488 E(kin)=70.937 temperature=3.968 | | Etotal =436.646 grad(E)=0.480 E(BOND)=79.240 E(ANGL)=79.073 | | E(DIHE)=22.253 E(IMPR)=12.360 E(VDW )=219.856 E(ELEC)=573.427 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=8.517 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5998 SELRPN: 0 atoms have been selected out of 5998 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.06709 0.00331 -0.07103 ang. mom. [amu A/ps] : 220180.85279-385211.04049 101071.58800 kin. ener. [Kcal/mol] : 3.42537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/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 15086 exclusions, 5050 interactions(1-4) and 10036 GB exclusions NBONDS: found 755124 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)=-958.322 E(kin)=9001.327 temperature=503.465 | | Etotal =-9959.649 grad(E)=44.561 E(BOND)=4668.236 E(ANGL)=2619.074 | | E(DIHE)=3094.289 E(IMPR)=276.266 E(VDW )=604.355 E(ELEC)=-21290.232 | | E(HARM)=0.000 E(CDIH)=17.787 E(NCS )=0.000 E(NOE )=50.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2291.653 E(kin)=8907.872 temperature=498.238 | | Etotal =-11199.524 grad(E)=39.561 E(BOND)=3476.126 E(ANGL)=2572.692 | | E(DIHE)=2919.240 E(IMPR)=241.118 E(VDW )=573.341 E(ELEC)=-21068.484 | | E(HARM)=0.000 E(CDIH)=18.521 E(NCS )=0.000 E(NOE )=67.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.499 E(kin)=9091.542 temperature=508.511 | | Etotal =-11170.041 grad(E)=39.633 E(BOND)=3519.341 E(ANGL)=2581.133 | | E(DIHE)=2957.617 E(IMPR)=240.603 E(VDW )=558.672 E(ELEC)=-21118.098 | | E(HARM)=0.000 E(CDIH)=24.242 E(NCS )=0.000 E(NOE )=66.448 | | 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)=312.290 E(kin)=269.988 temperature=15.101 | | Etotal =172.694 grad(E)=1.022 E(BOND)=148.133 E(ANGL)=54.672 | | E(DIHE)=50.999 E(IMPR)=16.959 E(VDW )=29.541 E(ELEC)=75.096 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=7.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2302.553 E(kin)=9028.864 temperature=505.005 | | Etotal =-11331.417 grad(E)=38.849 E(BOND)=3375.090 E(ANGL)=2454.315 | | E(DIHE)=2933.240 E(IMPR)=233.203 E(VDW )=635.320 E(ELEC)=-21067.251 | | E(HARM)=0.000 E(CDIH)=32.516 E(NCS )=0.000 E(NOE )=72.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.896 E(kin)=8941.979 temperature=500.145 | | Etotal =-11205.875 grad(E)=39.329 E(BOND)=3461.860 E(ANGL)=2531.335 | | E(DIHE)=2930.885 E(IMPR)=239.642 E(VDW )=612.326 E(ELEC)=-21072.576 | | E(HARM)=0.000 E(CDIH)=23.553 E(NCS )=0.000 E(NOE )=67.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.001 E(kin)=97.093 temperature=5.431 | | Etotal =102.387 grad(E)=0.515 E(BOND)=77.133 E(ANGL)=45.262 | | E(DIHE)=8.601 E(IMPR)=4.371 E(VDW )=14.802 E(ELEC)=32.710 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=7.752 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2171.197 E(kin)=9016.761 temperature=504.328 | | Etotal =-11187.958 grad(E)=39.481 E(BOND)=3490.601 E(ANGL)=2556.234 | | E(DIHE)=2944.251 E(IMPR)=240.122 E(VDW )=585.499 E(ELEC)=-21095.337 | | E(HARM)=0.000 E(CDIH)=23.898 E(NCS )=0.000 E(NOE )=66.774 | | 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 100 steps ----------------------- | E(kin)+E(total)=240.557 E(kin)=216.223 temperature=12.094 | | Etotal =143.088 grad(E)=0.823 E(BOND)=121.542 E(ANGL)=56.025 | | E(DIHE)=38.937 E(IMPR)=12.393 E(VDW )=35.575 E(ELEC)=62.231 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=7.869 | | 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 756360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2514.534 E(kin)=9118.601 temperature=510.024 | | Etotal =-11633.135 grad(E)=38.377 E(BOND)=3288.843 E(ANGL)=2474.433 | | E(DIHE)=2911.035 E(IMPR)=236.522 E(VDW )=574.440 E(ELEC)=-21229.703 | | E(HARM)=0.000 E(CDIH)=25.665 E(NCS )=0.000 E(NOE )=85.630 | | 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)=-2450.610 E(kin)=8968.791 temperature=501.645 | | Etotal =-11419.401 grad(E)=39.055 E(BOND)=3416.977 E(ANGL)=2515.116 | | E(DIHE)=2922.760 E(IMPR)=239.859 E(VDW )=640.119 E(ELEC)=-21260.362 | | E(HARM)=0.000 E(CDIH)=23.431 E(NCS )=0.000 E(NOE )=82.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.962 E(kin)=95.808 temperature=5.359 | | Etotal =116.046 grad(E)=0.368 E(BOND)=80.332 E(ANGL)=44.443 | | E(DIHE)=11.273 E(IMPR)=5.604 E(VDW )=32.102 E(ELEC)=83.329 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=8.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2264.335 E(kin)=9000.771 temperature=503.434 | | Etotal =-11265.106 grad(E)=39.339 E(BOND)=3466.059 E(ANGL)=2542.528 | | E(DIHE)=2937.087 E(IMPR)=240.035 E(VDW )=603.705 E(ELEC)=-21150.345 | | E(HARM)=0.000 E(CDIH)=23.742 E(NCS )=0.000 E(NOE )=72.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=241.524 E(kin)=186.385 temperature=10.425 | | Etotal =173.326 grad(E)=0.733 E(BOND)=114.908 E(ANGL)=55.916 | | E(DIHE)=33.996 E(IMPR)=10.624 E(VDW )=43.014 E(ELEC)=104.634 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=10.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2528.223 E(kin)=8929.867 temperature=499.468 | | Etotal =-11458.090 grad(E)=38.712 E(BOND)=3440.788 E(ANGL)=2460.296 | | E(DIHE)=2885.877 E(IMPR)=226.059 E(VDW )=558.130 E(ELEC)=-21103.665 | | E(HARM)=0.000 E(CDIH)=17.919 E(NCS )=0.000 E(NOE )=56.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2546.977 E(kin)=8936.711 temperature=499.851 | | Etotal =-11483.688 grad(E)=38.894 E(BOND)=3387.944 E(ANGL)=2518.574 | | E(DIHE)=2887.050 E(IMPR)=233.095 E(VDW )=525.388 E(ELEC)=-21128.073 | | E(HARM)=0.000 E(CDIH)=20.233 E(NCS )=0.000 E(NOE )=72.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.116 E(kin)=65.681 temperature=3.674 | | Etotal =72.210 grad(E)=0.445 E(BOND)=55.644 E(ANGL)=36.886 | | E(DIHE)=17.396 E(IMPR)=6.512 E(VDW )=14.833 E(ELEC)=62.231 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=10.176 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2334.995 E(kin)=8984.756 temperature=502.538 | | Etotal =-11319.751 grad(E)=39.228 E(BOND)=3446.531 E(ANGL)=2536.539 | | E(DIHE)=2924.578 E(IMPR)=238.300 E(VDW )=584.126 E(ELEC)=-21144.777 | | E(HARM)=0.000 E(CDIH)=22.865 E(NCS )=0.000 E(NOE )=72.087 | | 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 200 steps ----------------------- | E(kin)+E(total)=242.593 E(kin)=167.040 temperature=9.343 | | Etotal =181.089 grad(E)=0.700 E(BOND)=108.725 E(ANGL)=52.846 | | E(DIHE)=37.575 E(IMPR)=10.212 E(VDW )=50.919 E(ELEC)=96.293 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=10.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00433 0.02119 0.05156 ang. mom. [amu A/ps] :-251219.75364 244179.02468 149643.04225 kin. ener. [Kcal/mol] : 1.12047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2803.089 E(kin)=8566.413 temperature=479.139 | | Etotal =-11369.501 grad(E)=38.075 E(BOND)=3372.903 E(ANGL)=2526.346 | | E(DIHE)=2885.877 E(IMPR)=316.482 E(VDW )=558.130 E(ELEC)=-21103.665 | | E(HARM)=0.000 E(CDIH)=17.919 E(NCS )=0.000 E(NOE )=56.506 | | 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 756078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3292.212 E(kin)=8553.559 temperature=478.420 | | Etotal =-11845.771 grad(E)=35.876 E(BOND)=3008.594 E(ANGL)=2282.381 | | E(DIHE)=2897.756 E(IMPR)=265.993 E(VDW )=604.744 E(ELEC)=-20996.082 | | E(HARM)=0.000 E(CDIH)=18.952 E(NCS )=0.000 E(NOE )=71.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3240.893 E(kin)=8548.312 temperature=478.127 | | Etotal =-11789.205 grad(E)=36.175 E(BOND)=3036.324 E(ANGL)=2358.858 | | E(DIHE)=2890.521 E(IMPR)=285.951 E(VDW )=590.095 E(ELEC)=-21038.964 | | E(HARM)=0.000 E(CDIH)=17.178 E(NCS )=0.000 E(NOE )=70.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.885 E(kin)=113.615 temperature=6.355 | | Etotal =67.622 grad(E)=0.431 E(BOND)=58.714 E(ANGL)=40.511 | | E(DIHE)=10.361 E(IMPR)=10.469 E(VDW )=32.983 E(ELEC)=44.676 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=7.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3372.242 E(kin)=8529.557 temperature=477.078 | | Etotal =-11901.798 grad(E)=35.666 E(BOND)=2991.773 E(ANGL)=2324.206 | | E(DIHE)=2887.268 E(IMPR)=271.992 E(VDW )=461.118 E(ELEC)=-20936.513 | | E(HARM)=0.000 E(CDIH)=22.522 E(NCS )=0.000 E(NOE )=75.837 | | 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)=-3280.547 E(kin)=8500.347 temperature=475.444 | | Etotal =-11780.894 grad(E)=36.135 E(BOND)=3026.826 E(ANGL)=2312.936 | | E(DIHE)=2899.798 E(IMPR)=264.843 E(VDW )=534.279 E(ELEC)=-20914.569 | | E(HARM)=0.000 E(CDIH)=19.320 E(NCS )=0.000 E(NOE )=75.673 | | 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)=61.266 E(kin)=55.339 temperature=3.095 | | Etotal =84.050 grad(E)=0.215 E(BOND)=41.605 E(ANGL)=32.929 | | E(DIHE)=9.289 E(IMPR)=7.754 E(VDW )=75.106 E(ELEC)=31.144 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=7.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3260.720 E(kin)=8524.330 temperature=476.785 | | Etotal =-11785.050 grad(E)=36.155 E(BOND)=3031.575 E(ANGL)=2335.897 | | E(DIHE)=2895.160 E(IMPR)=275.397 E(VDW )=562.187 E(ELEC)=-20976.767 | | E(HARM)=0.000 E(CDIH)=18.249 E(NCS )=0.000 E(NOE )=73.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.399 E(kin)=92.523 temperature=5.175 | | Etotal =76.393 grad(E)=0.341 E(BOND)=51.105 E(ANGL)=43.474 | | E(DIHE)=10.878 E(IMPR)=14.009 E(VDW )=64.368 E(ELEC)=73.154 | | E(HARM)=0.000 E(CDIH)=4.726 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 | ------------------------------------------------------------------------------- NBONDS: found 752852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3230.248 E(kin)=8525.158 temperature=476.832 | | Etotal =-11755.406 grad(E)=36.117 E(BOND)=3010.807 E(ANGL)=2349.805 | | E(DIHE)=2886.514 E(IMPR)=255.176 E(VDW )=581.292 E(ELEC)=-20932.669 | | E(HARM)=0.000 E(CDIH)=20.037 E(NCS )=0.000 E(NOE )=73.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3310.663 E(kin)=8477.068 temperature=474.142 | | Etotal =-11787.732 grad(E)=36.042 E(BOND)=3016.148 E(ANGL)=2329.659 | | E(DIHE)=2888.925 E(IMPR)=266.132 E(VDW )=552.523 E(ELEC)=-20939.267 | | E(HARM)=0.000 E(CDIH)=19.636 E(NCS )=0.000 E(NOE )=78.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.639 E(kin)=32.087 temperature=1.795 | | Etotal =53.642 grad(E)=0.132 E(BOND)=38.876 E(ANGL)=26.546 | | E(DIHE)=7.697 E(IMPR)=9.348 E(VDW )=28.102 E(ELEC)=48.285 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=7.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3277.368 E(kin)=8508.576 temperature=475.904 | | Etotal =-11785.944 grad(E)=36.117 E(BOND)=3026.433 E(ANGL)=2333.818 | | E(DIHE)=2893.081 E(IMPR)=272.308 E(VDW )=558.965 E(ELEC)=-20964.267 | | E(HARM)=0.000 E(CDIH)=18.712 E(NCS )=0.000 E(NOE )=75.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.015 E(kin)=80.911 temperature=4.526 | | Etotal =69.651 grad(E)=0.294 E(BOND)=47.936 E(ANGL)=38.775 | | E(DIHE)=10.357 E(IMPR)=13.380 E(VDW )=55.192 E(ELEC)=68.244 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=7.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3206.615 E(kin)=8439.619 temperature=472.047 | | Etotal =-11646.234 grad(E)=36.492 E(BOND)=3036.001 E(ANGL)=2356.898 | | E(DIHE)=2915.174 E(IMPR)=260.894 E(VDW )=585.135 E(ELEC)=-20888.658 | | E(HARM)=0.000 E(CDIH)=14.529 E(NCS )=0.000 E(NOE )=73.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3196.719 E(kin)=8488.780 temperature=474.797 | | Etotal =-11685.500 grad(E)=36.070 E(BOND)=3013.842 E(ANGL)=2363.751 | | E(DIHE)=2908.645 E(IMPR)=258.247 E(VDW )=582.415 E(ELEC)=-20903.110 | | E(HARM)=0.000 E(CDIH)=20.111 E(NCS )=0.000 E(NOE )=70.598 | | 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)=24.159 E(kin)=50.489 temperature=2.824 | | Etotal =52.267 grad(E)=0.277 E(BOND)=48.961 E(ANGL)=44.374 | | E(DIHE)=16.035 E(IMPR)=4.250 E(VDW )=21.277 E(ELEC)=35.652 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3257.206 E(kin)=8503.627 temperature=475.627 | | Etotal =-11760.833 grad(E)=36.106 E(BOND)=3023.285 E(ANGL)=2341.301 | | E(DIHE)=2896.972 E(IMPR)=268.793 E(VDW )=564.828 E(ELEC)=-20948.977 | | E(HARM)=0.000 E(CDIH)=19.062 E(NCS )=0.000 E(NOE )=73.904 | | 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 200 steps ----------------------- | E(kin)+E(total)=82.378 E(kin)=74.971 temperature=4.193 | | Etotal =78.823 grad(E)=0.290 E(BOND)=48.501 E(ANGL)=42.284 | | E(DIHE)=13.790 E(IMPR)=13.261 E(VDW )=50.009 E(ELEC)=67.172 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=7.463 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.01774 -0.00841 -0.03603 ang. mom. [amu A/ps] : 395569.36376 149890.66240 244239.85067 kin. ener. [Kcal/mol] : 0.60329 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3435.964 E(kin)=8101.921 temperature=453.159 | | Etotal =-11537.885 grad(E)=36.031 E(BOND)=2978.999 E(ANGL)=2417.891 | | E(DIHE)=2915.174 E(IMPR)=365.251 E(VDW )=585.135 E(ELEC)=-20888.658 | | E(HARM)=0.000 E(CDIH)=14.529 E(NCS )=0.000 E(NOE )=73.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4005.667 E(kin)=8072.185 temperature=451.496 | | Etotal =-12077.852 grad(E)=34.365 E(BOND)=2789.988 E(ANGL)=2186.425 | | E(DIHE)=2900.747 E(IMPR)=284.496 E(VDW )=488.309 E(ELEC)=-20814.743 | | E(HARM)=0.000 E(CDIH)=22.428 E(NCS )=0.000 E(NOE )=64.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3898.257 E(kin)=8112.559 temperature=453.754 | | Etotal =-12010.816 grad(E)=34.576 E(BOND)=2803.298 E(ANGL)=2248.491 | | E(DIHE)=2902.946 E(IMPR)=312.021 E(VDW )=500.729 E(ELEC)=-20868.093 | | E(HARM)=0.000 E(CDIH)=19.654 E(NCS )=0.000 E(NOE )=70.138 | | 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)=163.188 E(kin)=93.058 temperature=5.205 | | Etotal =103.763 grad(E)=0.402 E(BOND)=53.533 E(ANGL)=59.866 | | E(DIHE)=12.822 E(IMPR)=20.939 E(VDW )=35.253 E(ELEC)=36.547 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=7.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4110.981 E(kin)=8033.288 temperature=449.320 | | Etotal =-12144.269 grad(E)=34.444 E(BOND)=2779.686 E(ANGL)=2219.732 | | E(DIHE)=2890.997 E(IMPR)=299.706 E(VDW )=617.858 E(ELEC)=-21054.466 | | E(HARM)=0.000 E(CDIH)=30.928 E(NCS )=0.000 E(NOE )=71.289 | | 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)=-4035.959 E(kin)=8058.199 temperature=450.714 | | Etotal =-12094.158 grad(E)=34.480 E(BOND)=2788.887 E(ANGL)=2199.689 | | E(DIHE)=2892.398 E(IMPR)=278.394 E(VDW )=519.428 E(ELEC)=-20866.094 | | E(HARM)=0.000 E(CDIH)=21.888 E(NCS )=0.000 E(NOE )=71.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.641 E(kin)=42.864 temperature=2.397 | | Etotal =57.851 grad(E)=0.206 E(BOND)=41.046 E(ANGL)=30.720 | | E(DIHE)=4.276 E(IMPR)=9.170 E(VDW )=62.990 E(ELEC)=110.312 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=4.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3967.108 E(kin)=8085.379 temperature=452.234 | | Etotal =-12052.487 grad(E)=34.528 E(BOND)=2796.092 E(ANGL)=2224.090 | | E(DIHE)=2897.672 E(IMPR)=295.207 E(VDW )=510.078 E(ELEC)=-20867.093 | | E(HARM)=0.000 E(CDIH)=20.771 E(NCS )=0.000 E(NOE )=70.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.460 E(kin)=77.378 temperature=4.328 | | Etotal =93.772 grad(E)=0.323 E(BOND)=48.241 E(ANGL)=53.472 | | E(DIHE)=10.916 E(IMPR)=23.323 E(VDW )=51.891 E(ELEC)=82.178 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=6.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4129.458 E(kin)=8090.203 temperature=452.504 | | Etotal =-12219.661 grad(E)=33.944 E(BOND)=2732.292 E(ANGL)=2113.529 | | E(DIHE)=2934.976 E(IMPR)=298.131 E(VDW )=551.651 E(ELEC)=-20941.014 | | E(HARM)=0.000 E(CDIH)=23.691 E(NCS )=0.000 E(NOE )=67.082 | | 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)=-4138.012 E(kin)=8047.550 temperature=450.118 | | Etotal =-12185.563 grad(E)=34.349 E(BOND)=2789.228 E(ANGL)=2195.558 | | E(DIHE)=2915.966 E(IMPR)=294.868 E(VDW )=620.614 E(ELEC)=-21079.716 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=61.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.193 E(kin)=43.199 temperature=2.416 | | Etotal =47.593 grad(E)=0.185 E(BOND)=40.402 E(ANGL)=43.208 | | E(DIHE)=14.251 E(IMPR)=5.337 E(VDW )=27.751 E(ELEC)=56.208 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=5.344 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4024.076 E(kin)=8072.770 temperature=451.529 | | Etotal =-12096.845 grad(E)=34.469 E(BOND)=2793.804 E(ANGL)=2214.579 | | E(DIHE)=2903.770 E(IMPR)=295.094 E(VDW )=546.923 E(ELEC)=-20937.968 | | E(HARM)=0.000 E(CDIH)=19.334 E(NCS )=0.000 E(NOE )=67.617 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.389 E(kin)=70.225 temperature=3.928 | | Etotal =102.726 grad(E)=0.297 E(BOND)=45.891 E(ANGL)=52.052 | | E(DIHE)=14.884 E(IMPR)=19.291 E(VDW )=69.043 E(ELEC)=124.906 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=7.466 | | 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 746547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4133.073 E(kin)=8053.526 temperature=450.452 | | Etotal =-12186.599 grad(E)=34.033 E(BOND)=2708.459 E(ANGL)=2261.418 | | E(DIHE)=2888.363 E(IMPR)=304.103 E(VDW )=490.713 E(ELEC)=-20924.020 | | E(HARM)=0.000 E(CDIH)=22.897 E(NCS )=0.000 E(NOE )=61.470 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4108.283 E(kin)=8045.202 temperature=449.987 | | Etotal =-12153.485 grad(E)=34.358 E(BOND)=2782.799 E(ANGL)=2217.234 | | E(DIHE)=2905.102 E(IMPR)=298.748 E(VDW )=505.909 E(ELEC)=-20949.250 | | E(HARM)=0.000 E(CDIH)=18.242 E(NCS )=0.000 E(NOE )=67.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.926 E(kin)=30.821 temperature=1.724 | | Etotal =34.952 grad(E)=0.240 E(BOND)=31.211 E(ANGL)=40.066 | | E(DIHE)=10.804 E(IMPR)=4.983 E(VDW )=22.853 E(ELEC)=24.298 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=5.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4045.128 E(kin)=8065.878 temperature=451.143 | | Etotal =-12111.005 grad(E)=34.441 E(BOND)=2791.053 E(ANGL)=2215.243 | | E(DIHE)=2904.103 E(IMPR)=296.007 E(VDW )=536.670 E(ELEC)=-20940.788 | | E(HARM)=0.000 E(CDIH)=19.061 E(NCS )=0.000 E(NOE )=67.645 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.466 E(kin)=63.864 temperature=3.572 | | Etotal =93.922 grad(E)=0.288 E(BOND)=42.962 E(ANGL)=49.343 | | E(DIHE)=13.988 E(IMPR)=16.966 E(VDW )=63.413 E(ELEC)=108.962 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=7.018 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.01863 -0.04757 0.03954 ang. mom. [amu A/ps] : -82128.28791 180003.03777 71841.09802 kin. ener. [Kcal/mol] : 1.49567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4556.823 E(kin)=7497.578 temperature=419.357 | | Etotal =-12054.402 grad(E)=33.690 E(BOND)=2658.582 E(ANGL)=2321.850 | | E(DIHE)=2888.363 E(IMPR)=425.744 E(VDW )=490.713 E(ELEC)=-20924.020 | | E(HARM)=0.000 E(CDIH)=22.897 E(NCS )=0.000 E(NOE )=61.470 | | 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 745903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4918.427 E(kin)=7660.073 temperature=428.446 | | Etotal =-12578.500 grad(E)=32.669 E(BOND)=2545.446 E(ANGL)=2033.055 | | E(DIHE)=2927.544 E(IMPR)=322.750 E(VDW )=489.128 E(ELEC)=-20977.577 | | E(HARM)=0.000 E(CDIH)=13.487 E(NCS )=0.000 E(NOE )=67.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4799.435 E(kin)=7644.930 temperature=427.599 | | Etotal =-12444.365 grad(E)=32.953 E(BOND)=2593.289 E(ANGL)=2123.304 | | E(DIHE)=2911.092 E(IMPR)=336.205 E(VDW )=477.207 E(ELEC)=-20967.076 | | E(HARM)=0.000 E(CDIH)=16.481 E(NCS )=0.000 E(NOE )=65.133 | | 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)=114.494 E(kin)=61.204 temperature=3.423 | | Etotal =100.438 grad(E)=0.286 E(BOND)=53.776 E(ANGL)=51.982 | | E(DIHE)=7.709 E(IMPR)=28.419 E(VDW )=20.968 E(ELEC)=42.187 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=6.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4997.762 E(kin)=7578.504 temperature=423.883 | | Etotal =-12576.265 grad(E)=32.870 E(BOND)=2592.398 E(ANGL)=2074.738 | | E(DIHE)=2886.900 E(IMPR)=317.789 E(VDW )=541.740 E(ELEC)=-21080.213 | | E(HARM)=0.000 E(CDIH)=16.068 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4930.753 E(kin)=7606.192 temperature=425.432 | | Etotal =-12536.945 grad(E)=32.892 E(BOND)=2585.150 E(ANGL)=2091.193 | | E(DIHE)=2909.110 E(IMPR)=307.951 E(VDW )=504.868 E(ELEC)=-21014.647 | | E(HARM)=0.000 E(CDIH)=17.541 E(NCS )=0.000 E(NOE )=61.888 | | 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)=30.392 E(kin)=52.679 temperature=2.946 | | Etotal =61.493 grad(E)=0.264 E(BOND)=39.983 E(ANGL)=43.576 | | E(DIHE)=9.466 E(IMPR)=8.895 E(VDW )=41.625 E(ELEC)=72.048 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=7.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4865.094 E(kin)=7625.561 temperature=426.515 | | Etotal =-12490.655 grad(E)=32.923 E(BOND)=2589.220 E(ANGL)=2107.248 | | E(DIHE)=2910.101 E(IMPR)=322.078 E(VDW )=491.037 E(ELEC)=-20990.861 | | E(HARM)=0.000 E(CDIH)=17.011 E(NCS )=0.000 E(NOE )=63.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.430 E(kin)=60.297 temperature=3.373 | | Etotal =95.275 grad(E)=0.277 E(BOND)=47.559 E(ANGL)=50.579 | | E(DIHE)=8.689 E(IMPR)=25.356 E(VDW )=35.741 E(ELEC)=63.648 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=6.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5028.414 E(kin)=7606.395 temperature=425.443 | | Etotal =-12634.809 grad(E)=32.952 E(BOND)=2604.450 E(ANGL)=2053.884 | | E(DIHE)=2887.914 E(IMPR)=321.186 E(VDW )=639.908 E(ELEC)=-21227.535 | | E(HARM)=0.000 E(CDIH)=23.551 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4986.004 E(kin)=7604.149 temperature=425.318 | | Etotal =-12590.153 grad(E)=32.850 E(BOND)=2584.676 E(ANGL)=2070.998 | | E(DIHE)=2892.598 E(IMPR)=303.451 E(VDW )=601.531 E(ELEC)=-21125.454 | | E(HARM)=0.000 E(CDIH)=17.824 E(NCS )=0.000 E(NOE )=64.222 | | 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)=16.588 E(kin)=41.873 temperature=2.342 | | Etotal =45.411 grad(E)=0.193 E(BOND)=45.617 E(ANGL)=32.220 | | E(DIHE)=6.887 E(IMPR)=12.639 E(VDW )=29.762 E(ELEC)=57.243 | | E(HARM)=0.000 E(CDIH)=3.938 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4905.397 E(kin)=7618.424 temperature=426.116 | | Etotal =-12523.821 grad(E)=32.898 E(BOND)=2587.705 E(ANGL)=2095.165 | | E(DIHE)=2904.267 E(IMPR)=315.869 E(VDW )=527.869 E(ELEC)=-21035.726 | | E(HARM)=0.000 E(CDIH)=17.282 E(NCS )=0.000 E(NOE )=63.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.365 E(kin)=55.768 temperature=3.119 | | Etotal =94.546 grad(E)=0.255 E(BOND)=46.969 E(ANGL)=48.410 | | E(DIHE)=11.585 E(IMPR)=23.643 E(VDW )=62.129 E(ELEC)=88.423 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4997.327 E(kin)=7626.912 temperature=426.591 | | Etotal =-12624.239 grad(E)=32.488 E(BOND)=2573.432 E(ANGL)=2111.680 | | E(DIHE)=2903.847 E(IMPR)=326.955 E(VDW )=541.298 E(ELEC)=-21192.298 | | E(HARM)=0.000 E(CDIH)=31.303 E(NCS )=0.000 E(NOE )=79.545 | | 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)=-5015.412 E(kin)=7594.426 temperature=424.774 | | Etotal =-12609.838 grad(E)=32.734 E(BOND)=2568.388 E(ANGL)=2106.174 | | E(DIHE)=2900.551 E(IMPR)=315.876 E(VDW )=583.901 E(ELEC)=-21173.654 | | E(HARM)=0.000 E(CDIH)=17.423 E(NCS )=0.000 E(NOE )=71.504 | | 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)=19.487 E(kin)=45.456 temperature=2.542 | | Etotal =45.701 grad(E)=0.202 E(BOND)=42.874 E(ANGL)=39.546 | | E(DIHE)=12.276 E(IMPR)=8.295 E(VDW )=26.698 E(ELEC)=32.798 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4932.901 E(kin)=7612.424 temperature=425.780 | | Etotal =-12545.325 grad(E)=32.857 E(BOND)=2582.876 E(ANGL)=2097.917 | | E(DIHE)=2903.338 E(IMPR)=315.871 E(VDW )=541.877 E(ELEC)=-21070.208 | | E(HARM)=0.000 E(CDIH)=17.317 E(NCS )=0.000 E(NOE )=65.687 | | 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)=102.632 E(kin)=54.379 temperature=3.042 | | Etotal =92.810 grad(E)=0.253 E(BOND)=46.734 E(ANGL)=46.598 | | E(DIHE)=11.871 E(IMPR)=20.891 E(VDW )=60.513 E(ELEC)=98.488 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=6.805 | | 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] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.03154 0.01810 0.01854 ang. mom. [amu A/ps] :-136050.31935 12944.14166 186061.88200 kin. ener. [Kcal/mol] : 0.59720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5434.856 E(kin)=7047.176 temperature=394.165 | | Etotal =-12482.033 grad(E)=32.235 E(BOND)=2525.904 E(ANGL)=2170.632 | | E(DIHE)=2903.847 E(IMPR)=457.736 E(VDW )=541.298 E(ELEC)=-21192.298 | | E(HARM)=0.000 E(CDIH)=31.303 E(NCS )=0.000 E(NOE )=79.545 | | 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 748713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5853.754 E(kin)=7114.792 temperature=397.947 | | Etotal =-12968.547 grad(E)=31.696 E(BOND)=2501.297 E(ANGL)=1957.576 | | E(DIHE)=2878.740 E(IMPR)=332.742 E(VDW )=606.855 E(ELEC)=-21321.298 | | E(HARM)=0.000 E(CDIH)=12.670 E(NCS )=0.000 E(NOE )=62.872 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5696.596 E(kin)=7203.849 temperature=402.928 | | Etotal =-12900.445 grad(E)=31.649 E(BOND)=2461.311 E(ANGL)=2002.706 | | E(DIHE)=2899.061 E(IMPR)=360.112 E(VDW )=584.184 E(ELEC)=-21293.367 | | E(HARM)=0.000 E(CDIH)=17.007 E(NCS )=0.000 E(NOE )=68.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.715 E(kin)=54.742 temperature=3.062 | | Etotal =136.733 grad(E)=0.218 E(BOND)=57.768 E(ANGL)=37.827 | | E(DIHE)=18.282 E(IMPR)=27.367 E(VDW )=27.060 E(ELEC)=81.323 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=5.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5967.020 E(kin)=7091.725 temperature=396.657 | | Etotal =-13058.746 grad(E)=31.631 E(BOND)=2497.317 E(ANGL)=1917.354 | | E(DIHE)=2898.504 E(IMPR)=325.487 E(VDW )=675.259 E(ELEC)=-21459.610 | | E(HARM)=0.000 E(CDIH)=18.614 E(NCS )=0.000 E(NOE )=68.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5876.110 E(kin)=7165.517 temperature=400.784 | | Etotal =-13041.627 grad(E)=31.477 E(BOND)=2436.388 E(ANGL)=1947.117 | | E(DIHE)=2884.108 E(IMPR)=329.410 E(VDW )=637.677 E(ELEC)=-21357.138 | | E(HARM)=0.000 E(CDIH)=14.654 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.206 E(kin)=48.884 temperature=2.734 | | Etotal =84.702 grad(E)=0.194 E(BOND)=55.177 E(ANGL)=29.495 | | E(DIHE)=8.211 E(IMPR)=8.306 E(VDW )=29.828 E(ELEC)=85.103 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=7.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5786.353 E(kin)=7184.683 temperature=401.856 | | Etotal =-12971.036 grad(E)=31.563 E(BOND)=2448.850 E(ANGL)=1974.911 | | E(DIHE)=2891.585 E(IMPR)=344.761 E(VDW )=610.931 E(ELEC)=-21325.252 | | E(HARM)=0.000 E(CDIH)=15.831 E(NCS )=0.000 E(NOE )=67.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.757 E(kin)=55.322 temperature=3.094 | | Etotal =133.859 grad(E)=0.224 E(BOND)=57.846 E(ANGL)=43.852 | | E(DIHE)=16.023 E(IMPR)=25.390 E(VDW )=39.069 E(ELEC)=89.132 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=6.714 | | 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 751356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6008.759 E(kin)=7201.691 temperature=402.807 | | Etotal =-13210.450 grad(E)=31.357 E(BOND)=2407.621 E(ANGL)=1897.745 | | E(DIHE)=2911.567 E(IMPR)=324.683 E(VDW )=734.564 E(ELEC)=-21564.377 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=58.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6007.541 E(kin)=7159.066 temperature=400.423 | | Etotal =-13166.607 grad(E)=31.316 E(BOND)=2421.095 E(ANGL)=1912.455 | | E(DIHE)=2909.264 E(IMPR)=323.821 E(VDW )=662.203 E(ELEC)=-21475.010 | | E(HARM)=0.000 E(CDIH)=18.224 E(NCS )=0.000 E(NOE )=61.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.819 E(kin)=35.487 temperature=1.985 | | Etotal =39.122 grad(E)=0.184 E(BOND)=45.490 E(ANGL)=34.092 | | E(DIHE)=5.574 E(IMPR)=13.414 E(VDW )=46.005 E(ELEC)=49.159 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=5.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5860.082 E(kin)=7176.144 temperature=401.378 | | Etotal =-13036.226 grad(E)=31.481 E(BOND)=2439.598 E(ANGL)=1954.093 | | E(DIHE)=2897.478 E(IMPR)=337.781 E(VDW )=628.022 E(ELEC)=-21375.172 | | E(HARM)=0.000 E(CDIH)=16.629 E(NCS )=0.000 E(NOE )=65.346 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.769 E(kin)=51.048 temperature=2.855 | | Etotal =144.759 grad(E)=0.241 E(BOND)=55.603 E(ANGL)=50.361 | | E(DIHE)=15.842 E(IMPR)=24.232 E(VDW )=48.034 E(ELEC)=105.289 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=7.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6165.477 E(kin)=7157.647 temperature=400.344 | | Etotal =-13323.124 grad(E)=31.113 E(BOND)=2474.980 E(ANGL)=1846.892 | | E(DIHE)=2895.651 E(IMPR)=317.205 E(VDW )=809.046 E(ELEC)=-21741.474 | | E(HARM)=0.000 E(CDIH)=21.509 E(NCS )=0.000 E(NOE )=53.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6072.938 E(kin)=7169.687 temperature=401.017 | | Etotal =-13242.625 grad(E)=31.232 E(BOND)=2424.079 E(ANGL)=1921.324 | | E(DIHE)=2906.362 E(IMPR)=330.835 E(VDW )=723.312 E(ELEC)=-21630.808 | | E(HARM)=0.000 E(CDIH)=17.309 E(NCS )=0.000 E(NOE )=64.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.138 E(kin)=38.127 temperature=2.133 | | Etotal =60.214 grad(E)=0.240 E(BOND)=41.699 E(ANGL)=33.147 | | E(DIHE)=11.249 E(IMPR)=10.810 E(VDW )=28.770 E(ELEC)=63.565 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5913.296 E(kin)=7174.530 temperature=401.288 | | Etotal =-13087.826 grad(E)=31.418 E(BOND)=2435.718 E(ANGL)=1945.900 | | E(DIHE)=2899.699 E(IMPR)=336.045 E(VDW )=651.844 E(ELEC)=-21439.081 | | E(HARM)=0.000 E(CDIH)=16.799 E(NCS )=0.000 E(NOE )=65.250 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.116 E(kin)=48.225 temperature=2.697 | | Etotal =156.877 grad(E)=0.264 E(BOND)=52.902 E(ANGL)=48.766 | | E(DIHE)=15.319 E(IMPR)=21.878 E(VDW )=60.332 E(ELEC)=146.893 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=7.125 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.01939 0.02886 -0.01171 ang. mom. [amu A/ps] : 221065.43669 113960.96412 -62036.75918 kin. ener. [Kcal/mol] : 0.48233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6596.265 E(kin)=6590.410 temperature=368.617 | | Etotal =-13186.675 grad(E)=30.946 E(BOND)=2432.830 E(ANGL)=1898.609 | | E(DIHE)=2895.651 E(IMPR)=444.087 E(VDW )=809.046 E(ELEC)=-21741.474 | | E(HARM)=0.000 E(CDIH)=21.509 E(NCS )=0.000 E(NOE )=53.067 | | 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 752077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6901.297 E(kin)=6701.489 temperature=374.830 | | Etotal =-13602.786 grad(E)=30.159 E(BOND)=2362.301 E(ANGL)=1826.843 | | E(DIHE)=2887.689 E(IMPR)=321.952 E(VDW )=703.013 E(ELEC)=-21770.087 | | E(HARM)=0.000 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=52.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6801.444 E(kin)=6743.218 temperature=377.164 | | Etotal =-13544.662 grad(E)=30.305 E(BOND)=2328.336 E(ANGL)=1841.052 | | E(DIHE)=2892.705 E(IMPR)=352.661 E(VDW )=700.714 E(ELEC)=-21739.112 | | E(HARM)=0.000 E(CDIH)=17.950 E(NCS )=0.000 E(NOE )=61.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.028 E(kin)=58.755 temperature=3.286 | | Etotal =119.730 grad(E)=0.218 E(BOND)=44.587 E(ANGL)=43.344 | | E(DIHE)=9.654 E(IMPR)=25.679 E(VDW )=45.950 E(ELEC)=43.705 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=5.069 | | 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 753040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6898.981 E(kin)=6718.824 temperature=375.799 | | Etotal =-13617.804 grad(E)=30.217 E(BOND)=2363.559 E(ANGL)=1849.313 | | E(DIHE)=2892.956 E(IMPR)=311.538 E(VDW )=745.016 E(ELEC)=-21854.290 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=63.450 | | 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)=-6920.095 E(kin)=6704.830 temperature=375.017 | | Etotal =-13624.925 grad(E)=30.186 E(BOND)=2317.507 E(ANGL)=1818.920 | | E(DIHE)=2887.064 E(IMPR)=330.268 E(VDW )=699.251 E(ELEC)=-21759.022 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=65.569 | | 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)=22.019 E(kin)=36.965 temperature=2.068 | | Etotal =39.694 grad(E)=0.166 E(BOND)=44.550 E(ANGL)=28.380 | | E(DIHE)=10.133 E(IMPR)=12.519 E(VDW )=28.486 E(ELEC)=46.573 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=9.271 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6860.770 E(kin)=6724.024 temperature=376.090 | | Etotal =-13584.794 grad(E)=30.246 E(BOND)=2322.922 E(ANGL)=1829.986 | | E(DIHE)=2889.884 E(IMPR)=341.464 E(VDW )=699.983 E(ELEC)=-21749.067 | | E(HARM)=0.000 E(CDIH)=16.734 E(NCS )=0.000 E(NOE )=63.300 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.524 E(kin)=52.704 temperature=2.948 | | Etotal =97.806 grad(E)=0.203 E(BOND)=44.896 E(ANGL)=38.269 | | E(DIHE)=10.290 E(IMPR)=23.096 E(VDW )=38.235 E(ELEC)=46.246 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=7.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6963.351 E(kin)=6682.767 temperature=373.783 | | Etotal =-13646.119 grad(E)=30.334 E(BOND)=2369.310 E(ANGL)=1828.124 | | E(DIHE)=2878.607 E(IMPR)=299.898 E(VDW )=700.902 E(ELEC)=-21796.195 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=66.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6962.542 E(kin)=6712.407 temperature=375.440 | | Etotal =-13674.949 grad(E)=30.123 E(BOND)=2313.574 E(ANGL)=1820.005 | | E(DIHE)=2885.796 E(IMPR)=324.460 E(VDW )=715.764 E(ELEC)=-21817.361 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=70.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.496 E(kin)=34.906 temperature=1.952 | | Etotal =35.844 grad(E)=0.168 E(BOND)=48.830 E(ANGL)=31.349 | | E(DIHE)=9.028 E(IMPR)=8.731 E(VDW )=19.975 E(ELEC)=41.726 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6894.694 E(kin)=6720.152 temperature=375.874 | | Etotal =-13614.845 grad(E)=30.205 E(BOND)=2319.806 E(ANGL)=1826.659 | | E(DIHE)=2888.522 E(IMPR)=335.796 E(VDW )=705.243 E(ELEC)=-21771.832 | | E(HARM)=0.000 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=65.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.428 E(kin)=47.832 temperature=2.675 | | Etotal =92.800 grad(E)=0.201 E(BOND)=46.454 E(ANGL)=36.415 | | E(DIHE)=10.074 E(IMPR)=21.102 E(VDW )=34.102 E(ELEC)=55.160 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=8.009 | | 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 754679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6912.508 E(kin)=6727.019 temperature=376.258 | | Etotal =-13639.527 grad(E)=30.407 E(BOND)=2346.459 E(ANGL)=1870.009 | | E(DIHE)=2891.330 E(IMPR)=343.002 E(VDW )=740.674 E(ELEC)=-21900.140 | | E(HARM)=0.000 E(CDIH)=13.969 E(NCS )=0.000 E(NOE )=55.170 | | 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)=-6930.346 E(kin)=6699.902 temperature=374.741 | | Etotal =-13630.248 grad(E)=30.200 E(BOND)=2304.160 E(ANGL)=1836.859 | | E(DIHE)=2894.028 E(IMPR)=327.140 E(VDW )=729.560 E(ELEC)=-21804.109 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=68.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.542 E(kin)=40.049 temperature=2.240 | | Etotal =45.577 grad(E)=0.259 E(BOND)=47.657 E(ANGL)=34.381 | | E(DIHE)=8.407 E(IMPR)=8.482 E(VDW )=30.985 E(ELEC)=55.581 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=8.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6903.607 E(kin)=6715.089 temperature=375.590 | | Etotal =-13618.696 grad(E)=30.204 E(BOND)=2315.894 E(ANGL)=1829.209 | | E(DIHE)=2889.898 E(IMPR)=333.632 E(VDW )=711.322 E(ELEC)=-21779.901 | | E(HARM)=0.000 E(CDIH)=14.697 E(NCS )=0.000 E(NOE )=66.551 | | 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 200 steps ----------------------- | E(kin)+E(total)=91.929 E(kin)=46.838 temperature=2.620 | | Etotal =83.801 grad(E)=0.217 E(BOND)=47.246 E(ANGL)=36.188 | | E(DIHE)=9.973 E(IMPR)=19.131 E(VDW )=34.973 E(ELEC)=57.005 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=8.367 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.02400 0.00110 0.04348 ang. mom. [amu A/ps] :-272936.45011 248483.39499 173612.63773 kin. ener. [Kcal/mol] : 0.88439 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7211.888 E(kin)=6275.367 temperature=350.996 | | Etotal =-13487.256 grad(E)=30.349 E(BOND)=2309.521 E(ANGL)=1922.016 | | E(DIHE)=2891.330 E(IMPR)=480.204 E(VDW )=740.674 E(ELEC)=-21900.140 | | E(HARM)=0.000 E(CDIH)=13.969 E(NCS )=0.000 E(NOE )=55.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7825.485 E(kin)=6284.722 temperature=351.519 | | Etotal =-14110.207 grad(E)=29.393 E(BOND)=2204.056 E(ANGL)=1773.379 | | E(DIHE)=2904.151 E(IMPR)=327.540 E(VDW )=749.300 E(ELEC)=-22140.092 | | E(HARM)=0.000 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=57.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7607.504 E(kin)=6332.979 temperature=354.218 | | Etotal =-13940.483 grad(E)=29.479 E(BOND)=2229.223 E(ANGL)=1760.677 | | E(DIHE)=2906.151 E(IMPR)=348.250 E(VDW )=736.795 E(ELEC)=-21998.619 | | E(HARM)=0.000 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=63.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.844 E(kin)=55.293 temperature=3.093 | | Etotal =130.713 grad(E)=0.300 E(BOND)=32.128 E(ANGL)=40.964 | | E(DIHE)=5.482 E(IMPR)=33.589 E(VDW )=13.506 E(ELEC)=75.912 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=5.318 | | 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 755701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7949.036 E(kin)=6248.532 temperature=349.495 | | Etotal =-14197.568 grad(E)=29.375 E(BOND)=2256.423 E(ANGL)=1729.413 | | E(DIHE)=2888.014 E(IMPR)=309.098 E(VDW )=773.933 E(ELEC)=-22226.681 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=62.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7891.214 E(kin)=6271.945 temperature=350.804 | | Etotal =-14163.159 grad(E)=29.178 E(BOND)=2202.917 E(ANGL)=1711.898 | | E(DIHE)=2896.226 E(IMPR)=303.757 E(VDW )=742.375 E(ELEC)=-22103.693 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=69.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.544 E(kin)=32.134 temperature=1.797 | | Etotal =43.649 grad(E)=0.248 E(BOND)=33.777 E(ANGL)=33.081 | | E(DIHE)=7.898 E(IMPR)=11.094 E(VDW )=16.321 E(ELEC)=41.824 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=3.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7749.359 E(kin)=6302.462 temperature=352.511 | | Etotal =-14051.821 grad(E)=29.329 E(BOND)=2216.070 E(ANGL)=1736.287 | | E(DIHE)=2901.189 E(IMPR)=326.003 E(VDW )=739.585 E(ELEC)=-22051.156 | | E(HARM)=0.000 E(CDIH)=13.553 E(NCS )=0.000 E(NOE )=66.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.054 E(kin)=54.555 temperature=3.051 | | Etotal =147.958 grad(E)=0.314 E(BOND)=35.490 E(ANGL)=44.509 | | E(DIHE)=8.416 E(IMPR)=33.475 E(VDW )=15.237 E(ELEC)=80.722 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=5.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8020.778 E(kin)=6270.733 temperature=350.736 | | Etotal =-14291.511 grad(E)=28.833 E(BOND)=2115.365 E(ANGL)=1716.300 | | E(DIHE)=2892.063 E(IMPR)=333.676 E(VDW )=820.916 E(ELEC)=-22238.601 | | E(HARM)=0.000 E(CDIH)=15.752 E(NCS )=0.000 E(NOE )=53.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8020.553 E(kin)=6265.820 temperature=350.462 | | Etotal =-14286.373 grad(E)=29.046 E(BOND)=2187.657 E(ANGL)=1688.799 | | E(DIHE)=2887.068 E(IMPR)=311.114 E(VDW )=798.401 E(ELEC)=-22238.895 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=63.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.071 E(kin)=42.622 temperature=2.384 | | Etotal =39.756 grad(E)=0.253 E(BOND)=31.024 E(ANGL)=29.469 | | E(DIHE)=6.254 E(IMPR)=10.847 E(VDW )=14.089 E(ELEC)=23.544 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=9.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7839.757 E(kin)=6290.248 temperature=351.828 | | Etotal =-14130.005 grad(E)=29.235 E(BOND)=2206.599 E(ANGL)=1720.458 | | E(DIHE)=2896.482 E(IMPR)=321.040 E(VDW )=759.190 E(ELEC)=-22113.736 | | E(HARM)=0.000 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=65.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.994 E(kin)=53.741 temperature=3.006 | | Etotal =165.368 grad(E)=0.323 E(BOND)=36.605 E(ANGL)=45.949 | | E(DIHE)=10.226 E(IMPR)=28.905 E(VDW )=31.459 E(ELEC)=111.182 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=7.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7961.796 E(kin)=6295.837 temperature=352.141 | | Etotal =-14257.633 grad(E)=29.173 E(BOND)=2198.445 E(ANGL)=1680.307 | | E(DIHE)=2885.719 E(IMPR)=319.377 E(VDW )=751.829 E(ELEC)=-22188.798 | | E(HARM)=0.000 E(CDIH)=18.778 E(NCS )=0.000 E(NOE )=76.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7988.705 E(kin)=6252.051 temperature=349.692 | | Etotal =-14240.756 grad(E)=29.045 E(BOND)=2183.689 E(ANGL)=1700.292 | | E(DIHE)=2883.538 E(IMPR)=325.132 E(VDW )=774.242 E(ELEC)=-22189.680 | | E(HARM)=0.000 E(CDIH)=16.026 E(NCS )=0.000 E(NOE )=66.005 | | 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)=38.348 E(kin)=39.241 temperature=2.195 | | Etotal =51.170 grad(E)=0.173 E(BOND)=30.018 E(ANGL)=35.584 | | E(DIHE)=7.029 E(IMPR)=8.205 E(VDW )=18.766 E(ELEC)=43.784 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=3.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7876.994 E(kin)=6280.699 temperature=351.294 | | Etotal =-14157.693 grad(E)=29.187 E(BOND)=2200.871 E(ANGL)=1715.416 | | E(DIHE)=2893.246 E(IMPR)=322.063 E(VDW )=762.953 E(ELEC)=-22132.722 | | E(HARM)=0.000 E(CDIH)=14.717 E(NCS )=0.000 E(NOE )=65.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.003 E(kin)=53.147 temperature=2.973 | | Etotal =153.181 grad(E)=0.304 E(BOND)=36.450 E(ANGL)=44.455 | | E(DIHE)=11.054 E(IMPR)=25.429 E(VDW )=29.543 E(ELEC)=104.075 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=6.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.05776 0.01479 0.01354 ang. mom. [amu A/ps] : -513.60435 -81611.89000 309302.52589 kin. ener. [Kcal/mol] : 1.33967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8269.938 E(kin)=5845.380 temperature=326.946 | | Etotal =-14115.319 grad(E)=29.203 E(BOND)=2162.993 E(ANGL)=1730.322 | | E(DIHE)=2885.719 E(IMPR)=447.128 E(VDW )=751.829 E(ELEC)=-22188.798 | | E(HARM)=0.000 E(CDIH)=18.778 E(NCS )=0.000 E(NOE )=76.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8935.891 E(kin)=5832.127 temperature=326.204 | | Etotal =-14768.018 grad(E)=27.798 E(BOND)=2087.875 E(ANGL)=1558.805 | | E(DIHE)=2891.671 E(IMPR)=306.515 E(VDW )=865.946 E(ELEC)=-22553.266 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=59.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8704.661 E(kin)=5891.210 temperature=329.509 | | Etotal =-14595.871 grad(E)=28.197 E(BOND)=2110.210 E(ANGL)=1606.350 | | E(DIHE)=2879.399 E(IMPR)=329.181 E(VDW )=747.964 E(ELEC)=-22354.059 | | E(HARM)=0.000 E(CDIH)=18.881 E(NCS )=0.000 E(NOE )=66.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.048 E(kin)=55.424 temperature=3.100 | | Etotal =163.334 grad(E)=0.349 E(BOND)=32.603 E(ANGL)=39.119 | | E(DIHE)=6.608 E(IMPR)=30.119 E(VDW )=72.161 E(ELEC)=139.602 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=5.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9085.174 E(kin)=5805.423 temperature=324.711 | | Etotal =-14890.598 grad(E)=27.559 E(BOND)=2065.268 E(ANGL)=1575.151 | | E(DIHE)=2891.590 E(IMPR)=321.303 E(VDW )=852.759 E(ELEC)=-22667.752 | | E(HARM)=0.000 E(CDIH)=13.342 E(NCS )=0.000 E(NOE )=57.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8991.155 E(kin)=5827.590 temperature=325.951 | | Etotal =-14818.745 grad(E)=27.895 E(BOND)=2090.978 E(ANGL)=1557.596 | | E(DIHE)=2899.462 E(IMPR)=313.815 E(VDW )=836.013 E(ELEC)=-22595.664 | | E(HARM)=0.000 E(CDIH)=15.454 E(NCS )=0.000 E(NOE )=63.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.401 E(kin)=38.923 temperature=2.177 | | Etotal =66.360 grad(E)=0.203 E(BOND)=31.112 E(ANGL)=30.045 | | E(DIHE)=4.951 E(IMPR)=10.642 E(VDW )=29.052 E(ELEC)=65.693 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=5.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8847.908 E(kin)=5859.400 temperature=327.730 | | Etotal =-14707.308 grad(E)=28.046 E(BOND)=2100.594 E(ANGL)=1581.973 | | E(DIHE)=2889.431 E(IMPR)=321.498 E(VDW )=791.989 E(ELEC)=-22474.861 | | E(HARM)=0.000 E(CDIH)=17.168 E(NCS )=0.000 E(NOE )=64.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.046 E(kin)=57.492 temperature=3.216 | | Etotal =167.210 grad(E)=0.323 E(BOND)=33.285 E(ANGL)=42.553 | | E(DIHE)=11.607 E(IMPR)=23.859 E(VDW )=70.454 E(ELEC)=162.774 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9096.392 E(kin)=5782.641 temperature=323.436 | | Etotal =-14879.033 grad(E)=27.971 E(BOND)=2106.143 E(ANGL)=1564.362 | | E(DIHE)=2877.785 E(IMPR)=312.648 E(VDW )=791.360 E(ELEC)=-22615.660 | | E(HARM)=0.000 E(CDIH)=19.466 E(NCS )=0.000 E(NOE )=64.863 | | 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)=-9071.433 E(kin)=5812.646 temperature=325.115 | | Etotal =-14884.079 grad(E)=27.838 E(BOND)=2086.735 E(ANGL)=1561.403 | | E(DIHE)=2880.865 E(IMPR)=313.949 E(VDW )=844.509 E(ELEC)=-22653.012 | | E(HARM)=0.000 E(CDIH)=18.565 E(NCS )=0.000 E(NOE )=62.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.480 E(kin)=31.650 temperature=1.770 | | Etotal =33.897 grad(E)=0.166 E(BOND)=27.801 E(ANGL)=22.350 | | E(DIHE)=7.908 E(IMPR)=12.669 E(VDW )=28.302 E(ELEC)=30.483 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8922.416 E(kin)=5843.815 temperature=326.858 | | Etotal =-14766.232 grad(E)=27.977 E(BOND)=2095.974 E(ANGL)=1575.116 | | E(DIHE)=2886.576 E(IMPR)=318.982 E(VDW )=809.496 E(ELEC)=-22534.245 | | E(HARM)=0.000 E(CDIH)=17.633 E(NCS )=0.000 E(NOE )=64.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.711 E(kin)=54.984 temperature=3.075 | | Etotal =161.141 grad(E)=0.297 E(BOND)=32.232 E(ANGL)=38.310 | | E(DIHE)=11.268 E(IMPR)=21.111 E(VDW )=64.724 E(ELEC)=158.196 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9176.329 E(kin)=5790.860 temperature=323.896 | | Etotal =-14967.190 grad(E)=27.809 E(BOND)=2131.511 E(ANGL)=1574.881 | | E(DIHE)=2886.555 E(IMPR)=331.473 E(VDW )=788.409 E(ELEC)=-22768.554 | | E(HARM)=0.000 E(CDIH)=13.248 E(NCS )=0.000 E(NOE )=75.288 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9142.813 E(kin)=5820.318 temperature=325.544 | | Etotal =-14963.131 grad(E)=27.743 E(BOND)=2082.199 E(ANGL)=1552.599 | | E(DIHE)=2894.038 E(IMPR)=306.702 E(VDW )=803.936 E(ELEC)=-22685.379 | | E(HARM)=0.000 E(CDIH)=16.704 E(NCS )=0.000 E(NOE )=66.069 | | 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)=26.703 E(kin)=28.587 temperature=1.599 | | Etotal =34.041 grad(E)=0.104 E(BOND)=17.733 E(ANGL)=24.065 | | E(DIHE)=8.611 E(IMPR)=16.055 E(VDW )=16.187 E(ELEC)=35.777 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=5.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8977.516 E(kin)=5837.941 temperature=326.529 | | Etotal =-14815.456 grad(E)=27.918 E(BOND)=2092.530 E(ANGL)=1569.487 | | E(DIHE)=2888.441 E(IMPR)=315.912 E(VDW )=808.106 E(ELEC)=-22572.028 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=64.695 | | 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)=197.233 E(kin)=50.747 temperature=2.838 | | Etotal =164.419 grad(E)=0.282 E(BOND)=29.889 E(ANGL)=36.615 | | E(DIHE)=11.144 E(IMPR)=20.663 E(VDW )=56.685 E(ELEC)=152.880 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=5.952 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.05663 -0.05566 0.01255 ang. mom. [amu A/ps] : -67450.60894-349063.98185 167825.78718 kin. ener. [Kcal/mol] : 2.31582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9411.000 E(kin)=5412.277 temperature=302.721 | | Etotal =-14823.277 grad(E)=27.961 E(BOND)=2095.872 E(ANGL)=1624.677 | | E(DIHE)=2886.555 E(IMPR)=461.229 E(VDW )=788.409 E(ELEC)=-22768.554 | | E(HARM)=0.000 E(CDIH)=13.248 E(NCS )=0.000 E(NOE )=75.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9984.825 E(kin)=5386.394 temperature=301.273 | | Etotal =-15371.219 grad(E)=26.961 E(BOND)=2027.525 E(ANGL)=1451.266 | | E(DIHE)=2872.774 E(IMPR)=286.663 E(VDW )=878.534 E(ELEC)=-22979.445 | | E(HARM)=0.000 E(CDIH)=16.051 E(NCS )=0.000 E(NOE )=75.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9800.838 E(kin)=5432.934 temperature=303.876 | | Etotal =-15233.772 grad(E)=27.291 E(BOND)=2006.101 E(ANGL)=1524.684 | | E(DIHE)=2888.105 E(IMPR)=309.637 E(VDW )=810.334 E(ELEC)=-22857.844 | | E(HARM)=0.000 E(CDIH)=17.481 E(NCS )=0.000 E(NOE )=67.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.202 E(kin)=52.593 temperature=2.942 | | Etotal =130.184 grad(E)=0.259 E(BOND)=29.089 E(ANGL)=43.278 | | E(DIHE)=10.471 E(IMPR)=38.876 E(VDW )=26.868 E(ELEC)=62.455 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=5.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10094.716 E(kin)=5398.456 temperature=301.948 | | Etotal =-15493.172 grad(E)=26.748 E(BOND)=1979.149 E(ANGL)=1440.317 | | E(DIHE)=2907.116 E(IMPR)=289.091 E(VDW )=956.591 E(ELEC)=-23145.902 | | E(HARM)=0.000 E(CDIH)=12.014 E(NCS )=0.000 E(NOE )=68.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10027.139 E(kin)=5376.993 temperature=300.748 | | Etotal =-15404.132 grad(E)=27.045 E(BOND)=1985.540 E(ANGL)=1481.890 | | E(DIHE)=2888.607 E(IMPR)=300.379 E(VDW )=911.495 E(ELEC)=-23051.783 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=64.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.325 E(kin)=28.459 temperature=1.592 | | Etotal =43.704 grad(E)=0.173 E(BOND)=24.549 E(ANGL)=28.826 | | E(DIHE)=8.484 E(IMPR)=9.095 E(VDW )=18.615 E(ELEC)=47.272 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=6.342 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9913.989 E(kin)=5404.963 temperature=302.312 | | Etotal =-15318.952 grad(E)=27.168 E(BOND)=1995.820 E(ANGL)=1503.287 | | E(DIHE)=2888.356 E(IMPR)=305.008 E(VDW )=860.914 E(ELEC)=-22954.813 | | E(HARM)=0.000 E(CDIH)=16.433 E(NCS )=0.000 E(NOE )=66.043 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.511 E(kin)=50.698 temperature=2.836 | | Etotal =129.169 grad(E)=0.252 E(BOND)=28.811 E(ANGL)=42.542 | | E(DIHE)=9.533 E(IMPR)=28.608 E(VDW )=55.611 E(ELEC)=111.672 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=6.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10165.369 E(kin)=5354.298 temperature=299.478 | | Etotal =-15519.667 grad(E)=27.121 E(BOND)=1993.145 E(ANGL)=1452.456 | | E(DIHE)=2888.960 E(IMPR)=301.173 E(VDW )=1038.865 E(ELEC)=-23274.466 | | E(HARM)=0.000 E(CDIH)=21.657 E(NCS )=0.000 E(NOE )=58.544 | | 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)=-10146.681 E(kin)=5372.649 temperature=300.505 | | Etotal =-15519.330 grad(E)=26.866 E(BOND)=1964.824 E(ANGL)=1458.282 | | E(DIHE)=2892.837 E(IMPR)=288.560 E(VDW )=982.291 E(ELEC)=-23182.539 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=62.588 | | 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)=25.058 E(kin)=38.425 temperature=2.149 | | Etotal =41.810 grad(E)=0.313 E(BOND)=27.998 E(ANGL)=27.987 | | E(DIHE)=5.123 E(IMPR)=14.171 E(VDW )=34.039 E(ELEC)=52.927 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=7.803 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9991.553 E(kin)=5394.192 temperature=301.710 | | Etotal =-15385.745 grad(E)=27.068 E(BOND)=1985.488 E(ANGL)=1488.285 | | E(DIHE)=2889.850 E(IMPR)=299.525 E(VDW )=901.373 E(ELEC)=-23030.722 | | E(HARM)=0.000 E(CDIH)=15.564 E(NCS )=0.000 E(NOE )=64.892 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.921 E(kin)=49.374 temperature=2.762 | | Etotal =143.625 grad(E)=0.309 E(BOND)=32.065 E(ANGL)=43.792 | | E(DIHE)=8.590 E(IMPR)=25.936 E(VDW )=75.643 E(ELEC)=144.124 | | E(HARM)=0.000 E(CDIH)=3.980 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 | ------------------------------------------------------------------------------- NBONDS: found 767131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10257.241 E(kin)=5386.365 temperature=301.272 | | Etotal =-15643.606 grad(E)=26.820 E(BOND)=1969.861 E(ANGL)=1431.054 | | E(DIHE)=2881.261 E(IMPR)=290.141 E(VDW )=974.344 E(ELEC)=-23287.632 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=81.113 | | 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)=-10202.903 E(kin)=5375.321 temperature=300.654 | | Etotal =-15578.224 grad(E)=26.799 E(BOND)=1961.968 E(ANGL)=1473.225 | | E(DIHE)=2876.653 E(IMPR)=296.931 E(VDW )=986.971 E(ELEC)=-23262.943 | | E(HARM)=0.000 E(CDIH)=21.378 E(NCS )=0.000 E(NOE )=67.592 | | 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)=18.670 E(kin)=25.466 temperature=1.424 | | Etotal =34.647 grad(E)=0.176 E(BOND)=28.068 E(ANGL)=29.474 | | E(DIHE)=7.135 E(IMPR)=12.639 E(VDW )=19.031 E(ELEC)=27.499 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=5.186 | | 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)=-10044.390 E(kin)=5389.474 temperature=301.446 | | Etotal =-15433.864 grad(E)=27.000 E(BOND)=1979.608 E(ANGL)=1484.520 | | E(DIHE)=2886.550 E(IMPR)=298.877 E(VDW )=922.773 E(ELEC)=-23088.777 | | E(HARM)=0.000 E(CDIH)=17.017 E(NCS )=0.000 E(NOE )=65.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.971 E(kin)=45.356 temperature=2.537 | | Etotal =150.724 grad(E)=0.305 E(BOND)=32.739 E(ANGL)=41.207 | | E(DIHE)=10.036 E(IMPR)=23.361 E(VDW )=75.867 E(ELEC)=160.870 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=6.611 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.02056 0.02271 -0.01039 ang. mom. [amu A/ps] : -7915.64209 158431.22583 -55330.47546 kin. ener. [Kcal/mol] : 0.37494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10775.303 E(kin)=4762.168 temperature=266.359 | | Etotal =-15537.471 grad(E)=26.988 E(BOND)=1941.166 E(ANGL)=1472.603 | | E(DIHE)=2881.261 E(IMPR)=383.422 E(VDW )=974.344 E(ELEC)=-23287.632 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=81.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11106.969 E(kin)=5007.611 temperature=280.087 | | Etotal =-16114.580 grad(E)=25.670 E(BOND)=1852.591 E(ANGL)=1333.999 | | E(DIHE)=2863.216 E(IMPR)=293.687 E(VDW )=918.484 E(ELEC)=-23452.081 | | E(HARM)=0.000 E(CDIH)=20.025 E(NCS )=0.000 E(NOE )=55.499 | | 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)=-10956.910 E(kin)=4961.493 temperature=277.508 | | Etotal =-15918.403 grad(E)=26.087 E(BOND)=1873.398 E(ANGL)=1376.039 | | E(DIHE)=2874.281 E(IMPR)=293.824 E(VDW )=950.070 E(ELEC)=-23364.211 | | E(HARM)=0.000 E(CDIH)=16.317 E(NCS )=0.000 E(NOE )=61.880 | | 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 50 steps ----------------------- | E(kin)+E(total)=96.380 E(kin)=49.123 temperature=2.748 | | Etotal =97.004 grad(E)=0.316 E(BOND)=37.909 E(ANGL)=26.558 | | E(DIHE)=4.843 E(IMPR)=20.998 E(VDW )=27.243 E(ELEC)=39.334 | | E(HARM)=0.000 E(CDIH)=2.252 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 770541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11226.938 E(kin)=4909.477 temperature=274.598 | | Etotal =-16136.415 grad(E)=25.607 E(BOND)=1845.260 E(ANGL)=1356.234 | | E(DIHE)=2886.099 E(IMPR)=289.059 E(VDW )=1002.146 E(ELEC)=-23596.107 | | E(HARM)=0.000 E(CDIH)=14.346 E(NCS )=0.000 E(NOE )=66.548 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11189.016 E(kin)=4928.163 temperature=275.644 | | Etotal =-16117.179 grad(E)=25.831 E(BOND)=1851.627 E(ANGL)=1350.186 | | E(DIHE)=2878.378 E(IMPR)=279.969 E(VDW )=960.151 E(ELEC)=-23516.789 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=63.762 | | 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)=27.448 E(kin)=35.971 temperature=2.012 | | Etotal =37.061 grad(E)=0.182 E(BOND)=24.574 E(ANGL)=20.091 | | E(DIHE)=5.478 E(IMPR)=6.739 E(VDW )=25.270 E(ELEC)=50.076 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11072.963 E(kin)=4944.828 temperature=276.576 | | Etotal =-16017.791 grad(E)=25.959 E(BOND)=1862.512 E(ANGL)=1363.112 | | E(DIHE)=2876.330 E(IMPR)=286.897 E(VDW )=955.111 E(ELEC)=-23440.500 | | E(HARM)=0.000 E(CDIH)=15.927 E(NCS )=0.000 E(NOE )=62.821 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.976 E(kin)=46.165 temperature=2.582 | | Etotal =123.570 grad(E)=0.288 E(BOND)=33.749 E(ANGL)=26.862 | | E(DIHE)=5.561 E(IMPR)=17.063 E(VDW )=26.754 E(ELEC)=88.585 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11220.972 E(kin)=4929.411 temperature=275.713 | | Etotal =-16150.383 grad(E)=25.860 E(BOND)=1852.928 E(ANGL)=1331.981 | | E(DIHE)=2887.766 E(IMPR)=273.392 E(VDW )=1088.526 E(ELEC)=-23669.729 | | E(HARM)=0.000 E(CDIH)=24.067 E(NCS )=0.000 E(NOE )=60.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11223.046 E(kin)=4917.894 temperature=275.069 | | Etotal =-16140.940 grad(E)=25.802 E(BOND)=1856.413 E(ANGL)=1340.557 | | E(DIHE)=2877.274 E(IMPR)=275.185 E(VDW )=1045.821 E(ELEC)=-23614.441 | | E(HARM)=0.000 E(CDIH)=17.088 E(NCS )=0.000 E(NOE )=61.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.414 E(kin)=21.557 temperature=1.206 | | Etotal =22.049 grad(E)=0.138 E(BOND)=24.832 E(ANGL)=17.677 | | E(DIHE)=6.756 E(IMPR)=10.737 E(VDW )=35.722 E(ELEC)=37.476 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11122.991 E(kin)=4935.850 temperature=276.073 | | Etotal =-16058.841 grad(E)=25.907 E(BOND)=1860.479 E(ANGL)=1355.594 | | E(DIHE)=2876.645 E(IMPR)=282.993 E(VDW )=985.347 E(ELEC)=-23498.480 | | E(HARM)=0.000 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=62.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.740 E(kin)=41.676 temperature=2.331 | | Etotal =117.098 grad(E)=0.259 E(BOND)=31.195 E(ANGL)=26.425 | | E(DIHE)=6.003 E(IMPR)=16.218 E(VDW )=52.260 E(ELEC)=111.459 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11278.301 E(kin)=4942.094 temperature=276.423 | | Etotal =-16220.395 grad(E)=25.644 E(BOND)=1819.569 E(ANGL)=1340.563 | | E(DIHE)=2879.055 E(IMPR)=281.582 E(VDW )=1094.290 E(ELEC)=-23725.866 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=79.836 | | 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)=-11266.212 E(kin)=4923.681 temperature=275.393 | | Etotal =-16189.893 grad(E)=25.729 E(BOND)=1852.157 E(ANGL)=1346.060 | | E(DIHE)=2884.870 E(IMPR)=281.756 E(VDW )=1086.731 E(ELEC)=-23721.997 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=65.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.957 E(kin)=25.724 temperature=1.439 | | Etotal =34.417 grad(E)=0.153 E(BOND)=22.494 E(ANGL)=22.541 | | E(DIHE)=4.199 E(IMPR)=11.175 E(VDW )=11.028 E(ELEC)=40.591 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=6.140 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11158.796 E(kin)=4932.808 temperature=275.903 | | Etotal =-16091.604 grad(E)=25.862 E(BOND)=1858.399 E(ANGL)=1353.210 | | E(DIHE)=2878.701 E(IMPR)=282.684 E(VDW )=1010.693 E(ELEC)=-23554.360 | | E(HARM)=0.000 E(CDIH)=15.964 E(NCS )=0.000 E(NOE )=63.105 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.606 E(kin)=38.677 temperature=2.163 | | Etotal =117.475 grad(E)=0.249 E(BOND)=29.484 E(ANGL)=25.841 | | E(DIHE)=6.642 E(IMPR)=15.125 E(VDW )=63.292 E(ELEC)=138.191 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=5.864 | | 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] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00887 -0.00511 0.04261 ang. mom. [amu A/ps] : 134861.04972-123180.67926 248270.68307 kin. ener. [Kcal/mol] : 0.68831 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11611.595 E(kin)=4505.801 temperature=252.020 | | Etotal =-16117.397 grad(E)=25.995 E(BOND)=1792.183 E(ANGL)=1382.921 | | E(DIHE)=2879.055 E(IMPR)=369.608 E(VDW )=1094.290 E(ELEC)=-23725.866 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=79.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12158.742 E(kin)=4474.625 temperature=250.276 | | Etotal =-16633.368 grad(E)=25.086 E(BOND)=1748.113 E(ANGL)=1229.863 | | E(DIHE)=2880.269 E(IMPR)=258.930 E(VDW )=1083.069 E(ELEC)=-23928.147 | | E(HARM)=0.000 E(CDIH)=23.773 E(NCS )=0.000 E(NOE )=70.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11942.199 E(kin)=4536.323 temperature=253.727 | | Etotal =-16478.522 grad(E)=25.070 E(BOND)=1782.898 E(ANGL)=1267.573 | | E(DIHE)=2883.327 E(IMPR)=264.808 E(VDW )=1119.463 E(ELEC)=-23877.133 | | E(HARM)=0.000 E(CDIH)=14.925 E(NCS )=0.000 E(NOE )=65.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.343 E(kin)=35.371 temperature=1.978 | | Etotal =136.628 grad(E)=0.318 E(BOND)=24.749 E(ANGL)=39.228 | | E(DIHE)=3.694 E(IMPR)=23.286 E(VDW )=18.782 E(ELEC)=78.810 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=6.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12269.694 E(kin)=4492.103 temperature=251.254 | | Etotal =-16761.797 grad(E)=24.472 E(BOND)=1736.065 E(ANGL)=1259.382 | | E(DIHE)=2881.883 E(IMPR)=261.905 E(VDW )=1066.295 E(ELEC)=-24045.769 | | E(HARM)=0.000 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=68.341 | | 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)=-12227.672 E(kin)=4482.782 temperature=250.732 | | Etotal =-16710.454 grad(E)=24.681 E(BOND)=1757.218 E(ANGL)=1237.788 | | E(DIHE)=2878.089 E(IMPR)=252.834 E(VDW )=1116.058 E(ELEC)=-24032.023 | | E(HARM)=0.000 E(CDIH)=16.029 E(NCS )=0.000 E(NOE )=63.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.305 E(kin)=23.571 temperature=1.318 | | Etotal =31.017 grad(E)=0.213 E(BOND)=26.155 E(ANGL)=22.846 | | E(DIHE)=6.507 E(IMPR)=7.090 E(VDW )=35.319 E(ELEC)=65.403 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=3.350 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12084.936 E(kin)=4509.552 temperature=252.230 | | Etotal =-16594.488 grad(E)=24.875 E(BOND)=1770.058 E(ANGL)=1252.681 | | E(DIHE)=2880.708 E(IMPR)=258.821 E(VDW )=1117.760 E(ELEC)=-23954.578 | | E(HARM)=0.000 E(CDIH)=15.477 E(NCS )=0.000 E(NOE )=64.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.291 E(kin)=40.249 temperature=2.251 | | Etotal =152.521 grad(E)=0.333 E(BOND)=28.516 E(ANGL)=35.386 | | E(DIHE)=5.904 E(IMPR)=18.223 E(VDW )=28.337 E(ELEC)=106.029 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12315.962 E(kin)=4496.769 temperature=251.515 | | Etotal =-16812.731 grad(E)=24.167 E(BOND)=1721.849 E(ANGL)=1199.165 | | E(DIHE)=2874.357 E(IMPR)=218.114 E(VDW )=1041.240 E(ELEC)=-23943.814 | | E(HARM)=0.000 E(CDIH)=15.823 E(NCS )=0.000 E(NOE )=60.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12286.704 E(kin)=4474.816 temperature=250.287 | | Etotal =-16761.520 grad(E)=24.573 E(BOND)=1752.332 E(ANGL)=1224.304 | | E(DIHE)=2879.834 E(IMPR)=249.136 E(VDW )=1069.218 E(ELEC)=-24011.999 | | E(HARM)=0.000 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=62.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.051 E(kin)=28.541 temperature=1.596 | | Etotal =34.830 grad(E)=0.300 E(BOND)=31.944 E(ANGL)=29.640 | | E(DIHE)=3.621 E(IMPR)=13.799 E(VDW )=17.844 E(ELEC)=30.147 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=3.872 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12152.192 E(kin)=4497.973 temperature=251.582 | | Etotal =-16650.165 grad(E)=24.775 E(BOND)=1764.150 E(ANGL)=1243.222 | | E(DIHE)=2880.417 E(IMPR)=255.593 E(VDW )=1101.579 E(ELEC)=-23973.718 | | E(HARM)=0.000 E(CDIH)=14.631 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 150 steps ----------------------- | E(kin)+E(total)=176.910 E(kin)=40.245 temperature=2.251 | | Etotal =148.704 grad(E)=0.353 E(BOND)=30.856 E(ANGL)=36.146 | | E(DIHE)=5.270 E(IMPR)=17.485 E(VDW )=34.134 E(ELEC)=92.360 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12393.913 E(kin)=4505.237 temperature=251.988 | | Etotal =-16899.150 grad(E)=24.274 E(BOND)=1655.966 E(ANGL)=1243.363 | | E(DIHE)=2851.285 E(IMPR)=233.916 E(VDW )=1176.110 E(ELEC)=-24144.019 | | E(HARM)=0.000 E(CDIH)=12.991 E(NCS )=0.000 E(NOE )=71.238 | | 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)=-12361.677 E(kin)=4480.590 temperature=250.610 | | Etotal =-16842.267 grad(E)=24.424 E(BOND)=1732.134 E(ANGL)=1222.217 | | E(DIHE)=2872.296 E(IMPR)=253.389 E(VDW )=1098.433 E(ELEC)=-24103.403 | | E(HARM)=0.000 E(CDIH)=16.248 E(NCS )=0.000 E(NOE )=66.420 | | 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)=30.315 E(kin)=26.691 temperature=1.493 | | Etotal =38.186 grad(E)=0.217 E(BOND)=34.826 E(ANGL)=27.316 | | E(DIHE)=7.967 E(IMPR)=12.837 E(VDW )=46.407 E(ELEC)=79.855 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=5.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12204.563 E(kin)=4493.627 temperature=251.339 | | Etotal =-16698.191 grad(E)=24.687 E(BOND)=1756.146 E(ANGL)=1237.970 | | E(DIHE)=2878.387 E(IMPR)=255.042 E(VDW )=1100.793 E(ELEC)=-24006.139 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=64.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.692 E(kin)=38.073 temperature=2.129 | | Etotal =154.494 grad(E)=0.358 E(BOND)=34.777 E(ANGL)=35.344 | | E(DIHE)=7.005 E(IMPR)=16.474 E(VDW )=37.604 E(ELEC)=105.572 | | E(HARM)=0.000 E(CDIH)=3.305 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.00631 0.00419 0.03061 ang. mom. [amu A/ps] : 118712.29604 139299.22942 -20160.12022 kin. ener. [Kcal/mol] : 0.35643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12877.734 E(kin)=3932.838 temperature=219.973 | | Etotal =-16810.572 grad(E)=24.704 E(BOND)=1629.835 E(ANGL)=1283.331 | | E(DIHE)=2851.285 E(IMPR)=308.658 E(VDW )=1176.110 E(ELEC)=-24144.019 | | E(HARM)=0.000 E(CDIH)=12.991 E(NCS )=0.000 E(NOE )=71.238 | | 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 778686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13222.629 E(kin)=4026.651 temperature=225.220 | | Etotal =-17249.280 grad(E)=23.700 E(BOND)=1625.323 E(ANGL)=1138.183 | | E(DIHE)=2879.544 E(IMPR)=246.777 E(VDW )=1178.145 E(ELEC)=-24395.980 | | E(HARM)=0.000 E(CDIH)=15.169 E(NCS )=0.000 E(NOE )=63.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13093.343 E(kin)=4066.355 temperature=227.441 | | Etotal =-17159.698 grad(E)=23.970 E(BOND)=1665.288 E(ANGL)=1158.191 | | E(DIHE)=2869.811 E(IMPR)=257.971 E(VDW )=1164.756 E(ELEC)=-24359.001 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=67.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.831 E(kin)=40.139 temperature=2.245 | | Etotal =109.719 grad(E)=0.326 E(BOND)=32.626 E(ANGL)=35.054 | | E(DIHE)=6.943 E(IMPR)=14.242 E(VDW )=17.503 E(ELEC)=68.451 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=6.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13291.168 E(kin)=4040.058 temperature=225.970 | | Etotal =-17331.227 grad(E)=23.515 E(BOND)=1638.916 E(ANGL)=1126.842 | | E(DIHE)=2888.039 E(IMPR)=249.261 E(VDW )=1144.302 E(ELEC)=-24468.755 | | E(HARM)=0.000 E(CDIH)=16.551 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13277.154 E(kin)=4031.309 temperature=225.480 | | Etotal =-17308.463 grad(E)=23.682 E(BOND)=1645.382 E(ANGL)=1121.819 | | E(DIHE)=2891.968 E(IMPR)=241.978 E(VDW )=1174.793 E(ELEC)=-24460.679 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=62.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.384 E(kin)=32.404 temperature=1.812 | | Etotal =44.137 grad(E)=0.324 E(BOND)=31.441 E(ANGL)=25.143 | | E(DIHE)=8.404 E(IMPR)=7.251 E(VDW )=11.483 E(ELEC)=41.291 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=5.124 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13185.248 E(kin)=4048.832 temperature=226.460 | | Etotal =-17234.081 grad(E)=23.826 E(BOND)=1655.335 E(ANGL)=1140.005 | | E(DIHE)=2880.889 E(IMPR)=249.975 E(VDW )=1169.774 E(ELEC)=-24409.840 | | E(HARM)=0.000 E(CDIH)=14.994 E(NCS )=0.000 E(NOE )=64.787 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.382 E(kin)=40.468 temperature=2.263 | | Etotal =111.919 grad(E)=0.356 E(BOND)=33.549 E(ANGL)=35.514 | | E(DIHE)=13.497 E(IMPR)=13.844 E(VDW )=15.630 E(ELEC)=76.025 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13369.793 E(kin)=4031.614 temperature=225.497 | | Etotal =-17401.407 grad(E)=23.377 E(BOND)=1616.484 E(ANGL)=1095.382 | | E(DIHE)=2866.978 E(IMPR)=243.467 E(VDW )=1175.313 E(ELEC)=-24489.654 | | E(HARM)=0.000 E(CDIH)=17.969 E(NCS )=0.000 E(NOE )=72.656 | | 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)=-13347.613 E(kin)=4031.861 temperature=225.511 | | Etotal =-17379.474 grad(E)=23.569 E(BOND)=1633.790 E(ANGL)=1105.853 | | E(DIHE)=2871.833 E(IMPR)=243.619 E(VDW )=1181.478 E(ELEC)=-24499.317 | | E(HARM)=0.000 E(CDIH)=15.556 E(NCS )=0.000 E(NOE )=67.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.188 E(kin)=27.445 temperature=1.535 | | Etotal =36.310 grad(E)=0.281 E(BOND)=29.687 E(ANGL)=19.783 | | E(DIHE)=7.346 E(IMPR)=9.192 E(VDW )=19.185 E(ELEC)=33.786 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=4.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13239.370 E(kin)=4043.175 temperature=226.144 | | Etotal =-17282.545 grad(E)=23.740 E(BOND)=1648.153 E(ANGL)=1128.621 | | E(DIHE)=2877.871 E(IMPR)=247.856 E(VDW )=1173.676 E(ELEC)=-24439.665 | | E(HARM)=0.000 E(CDIH)=15.181 E(NCS )=0.000 E(NOE )=65.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.613 E(kin)=37.508 temperature=2.098 | | Etotal =116.137 grad(E)=0.354 E(BOND)=33.872 E(ANGL)=35.078 | | E(DIHE)=12.556 E(IMPR)=12.842 E(VDW )=17.776 E(ELEC)=77.543 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=5.692 | | 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 781958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13373.902 E(kin)=4061.267 temperature=227.156 | | Etotal =-17435.169 grad(E)=23.476 E(BOND)=1605.078 E(ANGL)=1104.025 | | E(DIHE)=2867.699 E(IMPR)=240.437 E(VDW )=1234.238 E(ELEC)=-24558.820 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=61.415 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13372.070 E(kin)=4024.434 temperature=225.096 | | Etotal =-17396.504 grad(E)=23.550 E(BOND)=1635.240 E(ANGL)=1112.504 | | E(DIHE)=2869.591 E(IMPR)=238.909 E(VDW )=1192.566 E(ELEC)=-24520.421 | | E(HARM)=0.000 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=60.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.582 E(kin)=27.726 temperature=1.551 | | Etotal =32.363 grad(E)=0.197 E(BOND)=24.109 E(ANGL)=14.380 | | E(DIHE)=5.394 E(IMPR)=11.753 E(VDW )=25.151 E(ELEC)=41.736 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=6.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13272.545 E(kin)=4038.490 temperature=225.882 | | Etotal =-17311.035 grad(E)=23.693 E(BOND)=1644.925 E(ANGL)=1124.592 | | E(DIHE)=2875.801 E(IMPR)=245.619 E(VDW )=1178.398 E(ELEC)=-24459.854 | | E(HARM)=0.000 E(CDIH)=14.990 E(NCS )=0.000 E(NOE )=64.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.020 E(kin)=36.238 temperature=2.027 | | Etotal =113.193 grad(E)=0.332 E(BOND)=32.203 E(ANGL)=31.988 | | E(DIHE)=11.763 E(IMPR)=13.162 E(VDW )=21.495 E(ELEC)=78.536 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.01061 -0.06916 0.01130 ang. mom. [amu A/ps] :-148158.60257 216833.27144 220185.16159 kin. ener. [Kcal/mol] : 1.80023 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13873.589 E(kin)=3529.816 temperature=197.431 | | Etotal =-17403.405 grad(E)=23.609 E(BOND)=1582.415 E(ANGL)=1139.474 | | E(DIHE)=2867.699 E(IMPR)=259.415 E(VDW )=1234.238 E(ELEC)=-24558.820 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=61.415 | | 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 784480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14268.732 E(kin)=3609.635 temperature=201.895 | | Etotal =-17878.366 grad(E)=22.301 E(BOND)=1549.408 E(ANGL)=1001.851 | | E(DIHE)=2854.411 E(IMPR)=228.227 E(VDW )=1269.723 E(ELEC)=-24865.936 | | E(HARM)=0.000 E(CDIH)=12.037 E(NCS )=0.000 E(NOE )=71.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14091.493 E(kin)=3624.993 temperature=202.754 | | Etotal =-17716.486 grad(E)=22.742 E(BOND)=1564.285 E(ANGL)=1038.415 | | E(DIHE)=2866.256 E(IMPR)=221.159 E(VDW )=1212.043 E(ELEC)=-24695.789 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=65.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.896 E(kin)=27.939 temperature=1.563 | | Etotal =110.967 grad(E)=0.242 E(BOND)=36.378 E(ANGL)=26.821 | | E(DIHE)=5.851 E(IMPR)=9.092 E(VDW )=33.084 E(ELEC)=74.688 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14343.417 E(kin)=3594.673 temperature=201.058 | | Etotal =-17938.090 grad(E)=22.215 E(BOND)=1579.322 E(ANGL)=994.854 | | E(DIHE)=2882.736 E(IMPR)=219.277 E(VDW )=1275.679 E(ELEC)=-24962.990 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=63.258 | | 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)=-14315.287 E(kin)=3584.381 temperature=200.483 | | Etotal =-17899.668 grad(E)=22.408 E(BOND)=1535.921 E(ANGL)=1005.639 | | E(DIHE)=2865.730 E(IMPR)=217.664 E(VDW )=1273.899 E(ELEC)=-24877.035 | | E(HARM)=0.000 E(CDIH)=14.706 E(NCS )=0.000 E(NOE )=63.808 | | 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)=21.643 E(kin)=21.707 temperature=1.214 | | Etotal =28.484 grad(E)=0.218 E(BOND)=32.533 E(ANGL)=18.236 | | E(DIHE)=10.163 E(IMPR)=7.793 E(VDW )=11.350 E(ELEC)=29.678 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14203.390 E(kin)=3604.687 temperature=201.618 | | Etotal =-17808.077 grad(E)=22.575 E(BOND)=1550.103 E(ANGL)=1022.027 | | E(DIHE)=2865.993 E(IMPR)=219.411 E(VDW )=1242.971 E(ELEC)=-24786.412 | | E(HARM)=0.000 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=64.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.795 E(kin)=32.221 temperature=1.802 | | Etotal =122.276 grad(E)=0.284 E(BOND)=37.310 E(ANGL)=28.187 | | E(DIHE)=8.296 E(IMPR)=8.646 E(VDW )=39.601 E(ELEC)=106.967 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=3.802 | | 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 786886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14391.376 E(kin)=3591.974 temperature=200.907 | | Etotal =-17983.350 grad(E)=22.253 E(BOND)=1569.967 E(ANGL)=995.968 | | E(DIHE)=2863.350 E(IMPR)=239.723 E(VDW )=1292.085 E(ELEC)=-25018.123 | | E(HARM)=0.000 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=59.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14389.335 E(kin)=3581.880 temperature=200.343 | | Etotal =-17971.215 grad(E)=22.281 E(BOND)=1554.480 E(ANGL)=1001.059 | | E(DIHE)=2875.363 E(IMPR)=209.286 E(VDW )=1323.506 E(ELEC)=-25007.252 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=61.087 | | 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)=22.683 E(kin)=22.574 temperature=1.263 | | Etotal =25.998 grad(E)=0.142 E(BOND)=23.530 E(ANGL)=16.389 | | E(DIHE)=6.730 E(IMPR)=8.762 E(VDW )=20.986 E(ELEC)=43.779 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14265.372 E(kin)=3597.085 temperature=201.193 | | Etotal =-17862.457 grad(E)=22.477 E(BOND)=1551.562 E(ANGL)=1015.038 | | E(DIHE)=2869.116 E(IMPR)=216.036 E(VDW )=1269.816 E(ELEC)=-24860.025 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=63.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.157 E(kin)=31.266 temperature=1.749 | | Etotal =126.914 grad(E)=0.283 E(BOND)=33.419 E(ANGL)=26.775 | | E(DIHE)=8.972 E(IMPR)=9.910 E(VDW )=51.319 E(ELEC)=138.220 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14489.508 E(kin)=3561.456 temperature=199.200 | | Etotal =-18050.964 grad(E)=22.339 E(BOND)=1546.755 E(ANGL)=988.443 | | E(DIHE)=2848.378 E(IMPR)=225.524 E(VDW )=1414.195 E(ELEC)=-25151.823 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=63.731 | | 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)=-14462.939 E(kin)=3587.472 temperature=200.656 | | Etotal =-18050.411 grad(E)=22.165 E(BOND)=1537.462 E(ANGL)=991.995 | | E(DIHE)=2853.857 E(IMPR)=216.300 E(VDW )=1334.600 E(ELEC)=-25064.576 | | E(HARM)=0.000 E(CDIH)=15.212 E(NCS )=0.000 E(NOE )=64.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.232 E(kin)=20.859 temperature=1.167 | | Etotal =27.807 grad(E)=0.181 E(BOND)=28.291 E(ANGL)=15.477 | | E(DIHE)=6.027 E(IMPR)=7.565 E(VDW )=33.415 E(ELEC)=45.478 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=4.129 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14314.764 E(kin)=3594.681 temperature=201.059 | | Etotal =-17909.445 grad(E)=22.399 E(BOND)=1548.037 E(ANGL)=1009.277 | | E(DIHE)=2865.302 E(IMPR)=216.102 E(VDW )=1286.012 E(ELEC)=-24911.163 | | E(HARM)=0.000 E(CDIH)=13.292 E(NCS )=0.000 E(NOE )=63.697 | | 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)=152.807 E(kin)=29.314 temperature=1.640 | | Etotal =137.468 grad(E)=0.294 E(BOND)=32.787 E(ANGL)=26.403 | | E(DIHE)=10.635 E(IMPR)=9.380 E(VDW )=55.148 E(ELEC)=150.635 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=4.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.04177 0.01102 0.01513 ang. mom. [amu A/ps] : 42977.86511 719.55069 -29549.90084 kin. ener. [Kcal/mol] : 0.75096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14895.793 E(kin)=3132.328 temperature=175.198 | | Etotal =-18028.122 grad(E)=22.411 E(BOND)=1526.598 E(ANGL)=1020.400 | | E(DIHE)=2848.378 E(IMPR)=236.567 E(VDW )=1414.195 E(ELEC)=-25151.823 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=63.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15381.296 E(kin)=3145.846 temperature=175.954 | | Etotal =-18527.142 grad(E)=20.975 E(BOND)=1434.338 E(ANGL)=929.464 | | E(DIHE)=2864.137 E(IMPR)=197.911 E(VDW )=1311.448 E(ELEC)=-25344.738 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=65.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15167.290 E(kin)=3187.669 temperature=178.294 | | Etotal =-18354.959 grad(E)=21.447 E(BOND)=1460.800 E(ANGL)=937.938 | | E(DIHE)=2854.319 E(IMPR)=207.445 E(VDW )=1322.411 E(ELEC)=-25215.878 | | E(HARM)=0.000 E(CDIH)=13.860 E(NCS )=0.000 E(NOE )=64.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.521 E(kin)=29.447 temperature=1.647 | | Etotal =137.264 grad(E)=0.290 E(BOND)=32.717 E(ANGL)=28.011 | | E(DIHE)=4.349 E(IMPR)=9.671 E(VDW )=28.518 E(ELEC)=83.813 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=3.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15478.323 E(kin)=3114.469 temperature=174.199 | | Etotal =-18592.792 grad(E)=20.874 E(BOND)=1478.312 E(ANGL)=903.975 | | E(DIHE)=2867.689 E(IMPR)=199.580 E(VDW )=1397.279 E(ELEC)=-25511.294 | | E(HARM)=0.000 E(CDIH)=10.499 E(NCS )=0.000 E(NOE )=61.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15426.335 E(kin)=3139.851 temperature=175.619 | | Etotal =-18566.186 grad(E)=21.030 E(BOND)=1448.159 E(ANGL)=913.737 | | E(DIHE)=2869.153 E(IMPR)=196.523 E(VDW )=1382.524 E(ELEC)=-25450.231 | | E(HARM)=0.000 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=62.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.361 E(kin)=21.615 temperature=1.209 | | Etotal =32.768 grad(E)=0.179 E(BOND)=27.517 E(ANGL)=14.870 | | E(DIHE)=5.552 E(IMPR)=4.803 E(VDW )=35.074 E(ELEC)=59.240 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=4.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15296.813 E(kin)=3163.760 temperature=176.956 | | Etotal =-18460.572 grad(E)=21.239 E(BOND)=1454.480 E(ANGL)=925.838 | | E(DIHE)=2861.736 E(IMPR)=201.984 E(VDW )=1352.467 E(ELEC)=-25333.055 | | E(HARM)=0.000 E(CDIH)=12.778 E(NCS )=0.000 E(NOE )=63.199 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.711 E(kin)=35.197 temperature=1.969 | | Etotal =145.299 grad(E)=0.318 E(BOND)=30.882 E(ANGL)=25.481 | | E(DIHE)=8.938 E(IMPR)=9.388 E(VDW )=43.876 E(ELEC)=137.831 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=4.155 | | 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 794365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15501.485 E(kin)=3131.744 temperature=175.166 | | Etotal =-18633.230 grad(E)=20.798 E(BOND)=1472.216 E(ANGL)=906.522 | | E(DIHE)=2860.686 E(IMPR)=191.114 E(VDW )=1471.556 E(ELEC)=-25609.406 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=60.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15484.651 E(kin)=3131.886 temperature=175.174 | | Etotal =-18616.537 grad(E)=20.932 E(BOND)=1438.752 E(ANGL)=908.248 | | E(DIHE)=2862.734 E(IMPR)=191.028 E(VDW )=1441.527 E(ELEC)=-25534.885 | | E(HARM)=0.000 E(CDIH)=14.684 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.468 E(kin)=16.789 temperature=0.939 | | Etotal =22.282 grad(E)=0.144 E(BOND)=27.615 E(ANGL)=17.339 | | E(DIHE)=4.726 E(IMPR)=7.235 E(VDW )=47.560 E(ELEC)=70.819 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=4.776 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15359.426 E(kin)=3153.135 temperature=176.362 | | Etotal =-18512.561 grad(E)=21.136 E(BOND)=1449.237 E(ANGL)=919.975 | | E(DIHE)=2862.069 E(IMPR)=198.332 E(VDW )=1382.154 E(ELEC)=-25400.331 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=62.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.315 E(kin)=33.847 temperature=1.893 | | Etotal =140.163 grad(E)=0.309 E(BOND)=30.741 E(ANGL)=24.532 | | E(DIHE)=7.805 E(IMPR)=10.143 E(VDW )=61.644 E(ELEC)=152.935 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=4.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15549.235 E(kin)=3128.406 temperature=174.979 | | Etotal =-18677.641 grad(E)=20.832 E(BOND)=1434.419 E(ANGL)=911.330 | | E(DIHE)=2872.385 E(IMPR)=195.518 E(VDW )=1486.171 E(ELEC)=-25651.815 | | E(HARM)=0.000 E(CDIH)=8.916 E(NCS )=0.000 E(NOE )=65.434 | | 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)=-15512.440 E(kin)=3134.976 temperature=175.346 | | Etotal =-18647.417 grad(E)=20.861 E(BOND)=1439.199 E(ANGL)=912.595 | | E(DIHE)=2860.796 E(IMPR)=190.823 E(VDW )=1467.811 E(ELEC)=-25594.049 | | E(HARM)=0.000 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=63.425 | | 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)=20.694 E(kin)=14.780 temperature=0.827 | | Etotal =27.255 grad(E)=0.098 E(BOND)=28.060 E(ANGL)=14.792 | | E(DIHE)=5.104 E(IMPR)=6.262 E(VDW )=11.352 E(ELEC)=36.332 | | E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15397.679 E(kin)=3148.595 temperature=176.108 | | Etotal =-18546.275 grad(E)=21.068 E(BOND)=1446.727 E(ANGL)=918.130 | | E(DIHE)=2861.751 E(IMPR)=196.455 E(VDW )=1403.568 E(ELEC)=-25448.761 | | E(HARM)=0.000 E(CDIH)=13.056 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.528 E(kin)=31.235 temperature=1.747 | | Etotal =135.387 grad(E)=0.297 E(BOND)=30.405 E(ANGL)=22.722 | | E(DIHE)=7.246 E(IMPR)=9.876 E(VDW )=65.253 E(ELEC)=157.823 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=4.297 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.00670 -0.00690 0.02331 ang. mom. [amu A/ps] : -94027.01261 -65503.07327 -12256.81138 kin. ener. [Kcal/mol] : 0.22792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15943.662 E(kin)=2703.925 temperature=151.237 | | Etotal =-18647.587 grad(E)=20.985 E(BOND)=1424.404 E(ANGL)=942.872 | | E(DIHE)=2872.385 E(IMPR)=204.045 E(VDW )=1486.171 E(ELEC)=-25651.815 | | E(HARM)=0.000 E(CDIH)=8.916 E(NCS )=0.000 E(NOE )=65.434 | | 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 798905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16434.350 E(kin)=2693.801 temperature=150.670 | | Etotal =-19128.151 grad(E)=19.549 E(BOND)=1379.404 E(ANGL)=826.268 | | E(DIHE)=2854.178 E(IMPR)=178.898 E(VDW )=1477.430 E(ELEC)=-25923.979 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=62.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16252.527 E(kin)=2741.148 temperature=153.319 | | Etotal =-18993.675 grad(E)=19.803 E(BOND)=1368.038 E(ANGL)=845.284 | | E(DIHE)=2865.161 E(IMPR)=181.781 E(VDW )=1440.108 E(ELEC)=-25768.618 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=62.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.516 E(kin)=34.175 temperature=1.911 | | Etotal =126.001 grad(E)=0.354 E(BOND)=26.975 E(ANGL)=22.324 | | E(DIHE)=7.368 E(IMPR)=7.529 E(VDW )=23.491 E(ELEC)=75.127 | | E(HARM)=0.000 E(CDIH)=1.610 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 | ------------------------------------------------------------------------------- NBONDS: found 799226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16532.888 E(kin)=2671.648 temperature=149.431 | | Etotal =-19204.537 grad(E)=19.522 E(BOND)=1394.912 E(ANGL)=802.588 | | E(DIHE)=2869.306 E(IMPR)=178.076 E(VDW )=1509.648 E(ELEC)=-26030.271 | | E(HARM)=0.000 E(CDIH)=12.964 E(NCS )=0.000 E(NOE )=58.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16473.687 E(kin)=2693.615 temperature=150.660 | | Etotal =-19167.302 grad(E)=19.439 E(BOND)=1352.097 E(ANGL)=817.939 | | E(DIHE)=2857.342 E(IMPR)=181.786 E(VDW )=1542.950 E(ELEC)=-25993.170 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=57.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.390 E(kin)=26.938 temperature=1.507 | | Etotal =41.399 grad(E)=0.195 E(BOND)=21.223 E(ANGL)=17.562 | | E(DIHE)=5.691 E(IMPR)=5.387 E(VDW )=30.899 E(ELEC)=41.602 | | E(HARM)=0.000 E(CDIH)=2.513 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 100 steps ----------------------------- | E(kin)+E(total)=-16363.107 E(kin)=2717.381 temperature=151.989 | | Etotal =-19080.488 grad(E)=19.621 E(BOND)=1360.067 E(ANGL)=831.611 | | E(DIHE)=2861.251 E(IMPR)=181.783 E(VDW )=1491.529 E(ELEC)=-25880.894 | | E(HARM)=0.000 E(CDIH)=14.142 E(NCS )=0.000 E(NOE )=60.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.878 E(kin)=38.880 temperature=2.175 | | Etotal =127.795 grad(E)=0.339 E(BOND)=25.545 E(ANGL)=24.297 | | E(DIHE)=7.657 E(IMPR)=6.546 E(VDW )=58.287 E(ELEC)=127.645 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=4.423 | | 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 799541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16540.895 E(kin)=2704.215 temperature=151.253 | | Etotal =-19245.111 grad(E)=19.234 E(BOND)=1329.034 E(ANGL)=815.880 | | E(DIHE)=2843.949 E(IMPR)=179.962 E(VDW )=1545.069 E(ELEC)=-26036.387 | | E(HARM)=0.000 E(CDIH)=13.936 E(NCS )=0.000 E(NOE )=63.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16536.935 E(kin)=2683.003 temperature=150.067 | | Etotal =-19219.938 grad(E)=19.328 E(BOND)=1342.203 E(ANGL)=816.076 | | E(DIHE)=2858.059 E(IMPR)=179.064 E(VDW )=1524.709 E(ELEC)=-26013.816 | | E(HARM)=0.000 E(CDIH)=12.964 E(NCS )=0.000 E(NOE )=60.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.420 E(kin)=20.233 temperature=1.132 | | Etotal =21.325 grad(E)=0.165 E(BOND)=20.581 E(ANGL)=11.099 | | E(DIHE)=6.625 E(IMPR)=4.726 E(VDW )=14.633 E(ELEC)=24.162 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=4.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16421.050 E(kin)=2705.922 temperature=151.348 | | Etotal =-19126.971 grad(E)=19.523 E(BOND)=1354.113 E(ANGL)=826.433 | | E(DIHE)=2860.187 E(IMPR)=180.877 E(VDW )=1502.589 E(ELEC)=-25925.201 | | E(HARM)=0.000 E(CDIH)=13.749 E(NCS )=0.000 E(NOE )=60.282 | | 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)=150.784 E(kin)=37.508 temperature=2.098 | | Etotal =123.938 grad(E)=0.324 E(BOND)=25.439 E(ANGL)=22.096 | | E(DIHE)=7.482 E(IMPR)=6.136 E(VDW )=50.803 E(ELEC)=122.405 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=4.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16515.510 E(kin)=2702.631 temperature=151.164 | | Etotal =-19218.141 grad(E)=19.230 E(BOND)=1367.112 E(ANGL)=797.279 | | E(DIHE)=2853.532 E(IMPR)=165.171 E(VDW )=1548.232 E(ELEC)=-26031.117 | | E(HARM)=0.000 E(CDIH)=12.389 E(NCS )=0.000 E(NOE )=69.261 | | 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)=-16539.422 E(kin)=2678.638 temperature=149.822 | | Etotal =-19218.060 grad(E)=19.331 E(BOND)=1344.391 E(ANGL)=825.406 | | E(DIHE)=2854.338 E(IMPR)=175.044 E(VDW )=1554.117 E(ELEC)=-26046.401 | | E(HARM)=0.000 E(CDIH)=13.331 E(NCS )=0.000 E(NOE )=61.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.572 E(kin)=17.016 temperature=0.952 | | Etotal =20.132 grad(E)=0.119 E(BOND)=22.210 E(ANGL)=11.776 | | E(DIHE)=3.741 E(IMPR)=5.313 E(VDW )=7.942 E(ELEC)=18.356 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=4.212 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16450.643 E(kin)=2699.101 temperature=150.967 | | Etotal =-19149.744 grad(E)=19.475 E(BOND)=1351.682 E(ANGL)=826.176 | | E(DIHE)=2858.725 E(IMPR)=179.419 E(VDW )=1515.471 E(ELEC)=-25955.501 | | E(HARM)=0.000 E(CDIH)=13.645 E(NCS )=0.000 E(NOE )=60.640 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.382 E(kin)=35.597 temperature=1.991 | | Etotal =114.794 grad(E)=0.299 E(BOND)=25.028 E(ANGL)=20.026 | | E(DIHE)=7.204 E(IMPR)=6.456 E(VDW )=49.491 E(ELEC)=118.642 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=4.516 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.00365 -0.00665 -0.01497 ang. mom. [amu A/ps] : -96460.69157 158354.63354 30144.91561 kin. ener. [Kcal/mol] : 0.10097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16948.861 E(kin)=2236.853 temperature=125.112 | | Etotal =-19185.714 grad(E)=19.393 E(BOND)=1367.112 E(ANGL)=825.396 | | E(DIHE)=2853.532 E(IMPR)=169.481 E(VDW )=1548.232 E(ELEC)=-26031.117 | | E(HARM)=0.000 E(CDIH)=12.389 E(NCS )=0.000 E(NOE )=69.261 | | 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 800226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17444.368 E(kin)=2292.035 temperature=128.199 | | Etotal =-19736.402 grad(E)=17.528 E(BOND)=1248.779 E(ANGL)=704.032 | | E(DIHE)=2845.497 E(IMPR)=159.916 E(VDW )=1534.961 E(ELEC)=-26304.780 | | E(HARM)=0.000 E(CDIH)=12.561 E(NCS )=0.000 E(NOE )=62.631 | | 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)=-17238.864 E(kin)=2295.992 temperature=128.420 | | Etotal =-19534.856 grad(E)=18.285 E(BOND)=1270.459 E(ANGL)=747.851 | | E(DIHE)=2851.169 E(IMPR)=168.003 E(VDW )=1526.983 E(ELEC)=-26173.522 | | E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=60.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.592 E(kin)=30.952 temperature=1.731 | | Etotal =134.782 grad(E)=0.383 E(BOND)=36.974 E(ANGL)=25.936 | | E(DIHE)=5.307 E(IMPR)=6.753 E(VDW )=8.212 E(ELEC)=85.777 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=3.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17535.981 E(kin)=2249.815 temperature=125.837 | | Etotal =-19785.796 grad(E)=17.372 E(BOND)=1278.306 E(ANGL)=683.638 | | E(DIHE)=2858.305 E(IMPR)=165.763 E(VDW )=1613.380 E(ELEC)=-26455.068 | | E(HARM)=0.000 E(CDIH)=12.530 E(NCS )=0.000 E(NOE )=57.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17515.348 E(kin)=2244.610 temperature=125.546 | | Etotal =-19759.959 grad(E)=17.764 E(BOND)=1241.508 E(ANGL)=714.555 | | E(DIHE)=2857.035 E(IMPR)=156.153 E(VDW )=1589.607 E(ELEC)=-26390.392 | | E(HARM)=0.000 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=58.998 | | 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)=27.813 E(kin)=22.565 temperature=1.262 | | Etotal =28.564 grad(E)=0.295 E(BOND)=23.539 E(ANGL)=17.967 | | E(DIHE)=5.052 E(IMPR)=4.334 E(VDW )=20.720 E(ELEC)=44.967 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.796 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17377.106 E(kin)=2270.301 temperature=126.983 | | Etotal =-19647.407 grad(E)=18.025 E(BOND)=1255.984 E(ANGL)=731.203 | | E(DIHE)=2854.102 E(IMPR)=162.078 E(VDW )=1558.295 E(ELEC)=-26281.957 | | E(HARM)=0.000 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=59.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.604 E(kin)=37.331 temperature=2.088 | | Etotal =148.859 grad(E)=0.430 E(BOND)=34.207 E(ANGL)=27.837 | | E(DIHE)=5.953 E(IMPR)=8.204 E(VDW )=35.054 E(ELEC)=128.250 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17539.543 E(kin)=2251.305 temperature=125.921 | | Etotal =-19790.849 grad(E)=17.700 E(BOND)=1269.800 E(ANGL)=728.626 | | E(DIHE)=2854.946 E(IMPR)=154.849 E(VDW )=1627.257 E(ELEC)=-26500.332 | | E(HARM)=0.000 E(CDIH)=10.622 E(NCS )=0.000 E(NOE )=63.383 | | 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)=-17534.417 E(kin)=2236.083 temperature=125.069 | | Etotal =-19770.499 grad(E)=17.722 E(BOND)=1234.150 E(ANGL)=711.093 | | E(DIHE)=2858.508 E(IMPR)=156.970 E(VDW )=1636.452 E(ELEC)=-26441.258 | | E(HARM)=0.000 E(CDIH)=14.794 E(NCS )=0.000 E(NOE )=58.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.448 E(kin)=16.675 temperature=0.933 | | Etotal =18.763 grad(E)=0.191 E(BOND)=24.108 E(ANGL)=17.673 | | E(DIHE)=2.347 E(IMPR)=6.527 E(VDW )=18.560 E(ELEC)=33.136 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=3.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17429.543 E(kin)=2258.895 temperature=126.345 | | Etotal =-19688.438 grad(E)=17.924 E(BOND)=1248.706 E(ANGL)=724.500 | | E(DIHE)=2855.571 E(IMPR)=160.375 E(VDW )=1584.347 E(ELEC)=-26335.058 | | E(HARM)=0.000 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=59.398 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.514 E(kin)=35.804 temperature=2.003 | | Etotal =135.118 grad(E)=0.394 E(BOND)=32.860 E(ANGL)=26.657 | | E(DIHE)=5.457 E(IMPR)=8.054 E(VDW )=47.869 E(ELEC)=130.271 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=3.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17564.448 E(kin)=2216.930 temperature=123.998 | | Etotal =-19781.378 grad(E)=17.864 E(BOND)=1259.059 E(ANGL)=736.318 | | E(DIHE)=2844.703 E(IMPR)=164.873 E(VDW )=1630.271 E(ELEC)=-26487.659 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=60.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17560.062 E(kin)=2237.540 temperature=125.151 | | Etotal =-19797.603 grad(E)=17.664 E(BOND)=1233.888 E(ANGL)=705.143 | | E(DIHE)=2856.590 E(IMPR)=156.357 E(VDW )=1609.392 E(ELEC)=-26432.937 | | E(HARM)=0.000 E(CDIH)=11.789 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.818 E(kin)=14.727 temperature=0.824 | | Etotal =14.804 grad(E)=0.213 E(BOND)=28.073 E(ANGL)=14.871 | | E(DIHE)=3.851 E(IMPR)=6.637 E(VDW )=10.724 E(ELEC)=28.287 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=2.192 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17462.173 E(kin)=2253.556 temperature=126.047 | | Etotal =-19715.729 grad(E)=17.859 E(BOND)=1245.001 E(ANGL)=719.660 | | E(DIHE)=2855.826 E(IMPR)=159.371 E(VDW )=1590.608 E(ELEC)=-26359.527 | | E(HARM)=0.000 E(CDIH)=13.239 E(NCS )=0.000 E(NOE )=60.092 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.889 E(kin)=33.184 temperature=1.856 | | Etotal =126.420 grad(E)=0.375 E(BOND)=32.373 E(ANGL)=25.661 | | E(DIHE)=5.122 E(IMPR)=7.918 E(VDW )=43.185 E(ELEC)=121.344 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=3.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.01366 0.00836 0.01709 ang. mom. [amu A/ps] : 104358.82217 -94438.57667 20047.30279 kin. ener. [Kcal/mol] : 0.19660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17986.456 E(kin)=1772.040 temperature=99.114 | | Etotal =-19758.496 grad(E)=17.980 E(BOND)=1259.059 E(ANGL)=759.201 | | E(DIHE)=2844.703 E(IMPR)=164.873 E(VDW )=1630.271 E(ELEC)=-26487.659 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=60.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18455.348 E(kin)=1820.085 temperature=101.802 | | Etotal =-20275.432 grad(E)=16.064 E(BOND)=1145.649 E(ANGL)=648.777 | | E(DIHE)=2839.262 E(IMPR)=135.037 E(VDW )=1612.799 E(ELEC)=-26731.039 | | E(HARM)=0.000 E(CDIH)=10.722 E(NCS )=0.000 E(NOE )=63.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18267.844 E(kin)=1845.324 temperature=103.213 | | Etotal =-20113.168 grad(E)=16.607 E(BOND)=1152.336 E(ANGL)=659.685 | | E(DIHE)=2846.508 E(IMPR)=141.366 E(VDW )=1601.631 E(ELEC)=-26588.786 | | E(HARM)=0.000 E(CDIH)=12.552 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.374 E(kin)=28.514 temperature=1.595 | | Etotal =126.442 grad(E)=0.354 E(BOND)=35.016 E(ANGL)=23.022 | | E(DIHE)=3.597 E(IMPR)=5.316 E(VDW )=14.874 E(ELEC)=77.990 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=1.100 | | 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 806226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18503.188 E(kin)=1777.713 temperature=99.432 | | Etotal =-20280.901 grad(E)=16.027 E(BOND)=1184.967 E(ANGL)=615.977 | | E(DIHE)=2852.410 E(IMPR)=138.694 E(VDW )=1674.198 E(ELEC)=-26815.738 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=55.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18478.568 E(kin)=1792.766 temperature=100.274 | | Etotal =-20271.334 grad(E)=16.146 E(BOND)=1133.997 E(ANGL)=632.121 | | E(DIHE)=2848.254 E(IMPR)=137.840 E(VDW )=1650.667 E(ELEC)=-26746.829 | | E(HARM)=0.000 E(CDIH)=15.058 E(NCS )=0.000 E(NOE )=57.559 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.769 E(kin)=15.727 temperature=0.880 | | Etotal =17.814 grad(E)=0.182 E(BOND)=29.207 E(ANGL)=14.648 | | E(DIHE)=5.072 E(IMPR)=4.307 E(VDW )=16.102 E(ELEC)=32.227 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=3.430 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18373.206 E(kin)=1819.045 temperature=101.743 | | Etotal =-20192.251 grad(E)=16.377 E(BOND)=1143.167 E(ANGL)=645.903 | | E(DIHE)=2847.381 E(IMPR)=139.603 E(VDW )=1626.149 E(ELEC)=-26667.808 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=59.550 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.331 E(kin)=34.940 temperature=1.954 | | Etotal =120.027 grad(E)=0.364 E(BOND)=33.521 E(ANGL)=23.711 | | E(DIHE)=4.483 E(IMPR)=5.149 E(VDW )=29.007 E(ELEC)=99.020 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=3.233 | | 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 806882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18538.175 E(kin)=1794.824 temperature=100.389 | | Etotal =-20333.000 grad(E)=15.921 E(BOND)=1155.332 E(ANGL)=603.416 | | E(DIHE)=2848.476 E(IMPR)=153.095 E(VDW )=1643.048 E(ELEC)=-26811.763 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=63.158 | | 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)=-18521.317 E(kin)=1792.701 temperature=100.270 | | Etotal =-20314.018 grad(E)=16.047 E(BOND)=1125.759 E(ANGL)=624.231 | | E(DIHE)=2855.258 E(IMPR)=137.192 E(VDW )=1656.745 E(ELEC)=-26784.897 | | E(HARM)=0.000 E(CDIH)=13.004 E(NCS )=0.000 E(NOE )=58.690 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.720 E(kin)=12.618 temperature=0.706 | | Etotal =18.498 grad(E)=0.143 E(BOND)=25.849 E(ANGL)=11.345 | | E(DIHE)=3.332 E(IMPR)=4.920 E(VDW )=12.683 E(ELEC)=27.680 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18422.576 E(kin)=1810.264 temperature=101.252 | | Etotal =-20232.840 grad(E)=16.267 E(BOND)=1137.364 E(ANGL)=638.679 | | E(DIHE)=2850.007 E(IMPR)=138.799 E(VDW )=1636.348 E(ELEC)=-26706.838 | | E(HARM)=0.000 E(CDIH)=13.538 E(NCS )=0.000 E(NOE )=59.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.349 E(kin)=31.955 temperature=1.787 | | Etotal =114.076 grad(E)=0.345 E(BOND)=32.236 E(ANGL)=22.849 | | E(DIHE)=5.557 E(IMPR)=5.199 E(VDW )=28.681 E(ELEC)=99.190 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=3.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18534.017 E(kin)=1794.555 temperature=100.374 | | Etotal =-20328.572 grad(E)=15.923 E(BOND)=1153.956 E(ANGL)=613.909 | | E(DIHE)=2844.037 E(IMPR)=140.816 E(VDW )=1705.297 E(ELEC)=-26857.955 | | E(HARM)=0.000 E(CDIH)=8.743 E(NCS )=0.000 E(NOE )=62.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18549.506 E(kin)=1787.347 temperature=99.970 | | Etotal =-20336.853 grad(E)=15.965 E(BOND)=1126.555 E(ANGL)=619.056 | | E(DIHE)=2843.975 E(IMPR)=140.906 E(VDW )=1699.562 E(ELEC)=-26837.471 | | E(HARM)=0.000 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=58.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.520 E(kin)=10.565 temperature=0.591 | | Etotal =13.907 grad(E)=0.069 E(BOND)=35.779 E(ANGL)=9.811 | | E(DIHE)=2.816 E(IMPR)=5.551 E(VDW )=22.117 E(ELEC)=38.232 | | E(HARM)=0.000 E(CDIH)=1.466 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18454.309 E(kin)=1804.535 temperature=100.932 | | Etotal =-20258.843 grad(E)=16.191 E(BOND)=1134.662 E(ANGL)=633.773 | | E(DIHE)=2848.499 E(IMPR)=139.326 E(VDW )=1652.151 E(ELEC)=-26739.496 | | E(HARM)=0.000 E(CDIH)=13.136 E(NCS )=0.000 E(NOE )=59.106 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.692 E(kin)=29.870 temperature=1.671 | | Etotal =108.797 grad(E)=0.328 E(BOND)=33.486 E(ANGL)=22.087 | | E(DIHE)=5.654 E(IMPR)=5.367 E(VDW )=38.581 E(ELEC)=104.614 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=2.932 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : -0.00915 0.00820 0.00853 ang. mom. [amu A/ps] : 118874.20453 -89000.32510 -34137.42578 kin. ener. [Kcal/mol] : 0.08020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18974.475 E(kin)=1354.097 temperature=75.738 | | Etotal =-20328.572 grad(E)=15.923 E(BOND)=1153.956 E(ANGL)=613.909 | | E(DIHE)=2844.037 E(IMPR)=140.816 E(VDW )=1705.297 E(ELEC)=-26857.955 | | E(HARM)=0.000 E(CDIH)=8.743 E(NCS )=0.000 E(NOE )=62.624 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19463.160 E(kin)=1367.802 temperature=76.504 | | Etotal =-20830.962 grad(E)=13.611 E(BOND)=1053.241 E(ANGL)=506.055 | | E(DIHE)=2836.487 E(IMPR)=117.615 E(VDW )=1642.980 E(ELEC)=-27061.753 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=62.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19279.907 E(kin)=1400.221 temperature=78.318 | | Etotal =-20680.128 grad(E)=14.227 E(BOND)=1047.900 E(ANGL)=545.538 | | E(DIHE)=2840.154 E(IMPR)=123.073 E(VDW )=1669.711 E(ELEC)=-26976.238 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=57.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.248 E(kin)=33.329 temperature=1.864 | | Etotal =126.990 grad(E)=0.498 E(BOND)=31.798 E(ANGL)=23.710 | | E(DIHE)=3.771 E(IMPR)=7.969 E(VDW )=25.129 E(ELEC)=64.384 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=2.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19512.267 E(kin)=1340.778 temperature=74.993 | | Etotal =-20853.045 grad(E)=13.485 E(BOND)=1064.602 E(ANGL)=510.382 | | E(DIHE)=2845.421 E(IMPR)=116.634 E(VDW )=1759.052 E(ELEC)=-27215.377 | | E(HARM)=0.000 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=53.400 | | 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)=-19493.554 E(kin)=1346.073 temperature=75.289 | | Etotal =-20839.628 grad(E)=13.727 E(BOND)=1026.851 E(ANGL)=519.595 | | E(DIHE)=2841.775 E(IMPR)=115.745 E(VDW )=1728.505 E(ELEC)=-27143.359 | | E(HARM)=0.000 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=58.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.764 E(kin)=14.610 temperature=0.817 | | Etotal =19.657 grad(E)=0.266 E(BOND)=23.954 E(ANGL)=11.237 | | E(DIHE)=4.694 E(IMPR)=4.329 E(VDW )=37.311 E(ELEC)=59.703 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=2.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19386.731 E(kin)=1373.147 temperature=76.803 | | Etotal =-20759.878 grad(E)=13.977 E(BOND)=1037.376 E(ANGL)=532.566 | | E(DIHE)=2840.964 E(IMPR)=119.409 E(VDW )=1699.108 E(ELEC)=-27059.798 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=58.351 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.022 E(kin)=37.351 temperature=2.089 | | Etotal =120.899 grad(E)=0.471 E(BOND)=30.054 E(ANGL)=22.638 | | E(DIHE)=4.334 E(IMPR)=7.386 E(VDW )=43.312 E(ELEC)=104.102 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=2.468 | | 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 811754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19525.048 E(kin)=1350.242 temperature=75.522 | | Etotal =-20875.289 grad(E)=13.548 E(BOND)=1035.045 E(ANGL)=517.636 | | E(DIHE)=2840.015 E(IMPR)=113.988 E(VDW )=1793.548 E(ELEC)=-27247.792 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=60.948 | | 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)=-19510.913 E(kin)=1342.942 temperature=75.114 | | Etotal =-20853.855 grad(E)=13.690 E(BOND)=1029.407 E(ANGL)=524.634 | | E(DIHE)=2841.058 E(IMPR)=115.431 E(VDW )=1771.307 E(ELEC)=-27204.927 | | E(HARM)=0.000 E(CDIH)=12.968 E(NCS )=0.000 E(NOE )=56.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.732 E(kin)=11.811 temperature=0.661 | | Etotal =14.719 grad(E)=0.174 E(BOND)=23.395 E(ANGL)=9.391 | | E(DIHE)=4.186 E(IMPR)=3.442 E(VDW )=13.265 E(ELEC)=27.102 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=2.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19428.125 E(kin)=1363.079 temperature=76.240 | | Etotal =-20791.204 grad(E)=13.881 E(BOND)=1034.719 E(ANGL)=529.922 | | E(DIHE)=2840.995 E(IMPR)=118.083 E(VDW )=1723.174 E(ELEC)=-27108.175 | | E(HARM)=0.000 E(CDIH)=12.420 E(NCS )=0.000 E(NOE )=57.657 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.572 E(kin)=34.341 temperature=1.921 | | Etotal =108.532 grad(E)=0.420 E(BOND)=28.262 E(ANGL)=19.622 | | E(DIHE)=4.285 E(IMPR)=6.620 E(VDW )=49.676 E(ELEC)=110.228 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=2.571 | | 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 813013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19493.282 E(kin)=1339.048 temperature=74.896 | | Etotal =-20832.331 grad(E)=13.805 E(BOND)=1045.939 E(ANGL)=547.725 | | E(DIHE)=2839.096 E(IMPR)=111.543 E(VDW )=1784.666 E(ELEC)=-27231.591 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=58.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19503.438 E(kin)=1337.028 temperature=74.783 | | Etotal =-20840.466 grad(E)=13.698 E(BOND)=1029.613 E(ANGL)=527.993 | | E(DIHE)=2841.843 E(IMPR)=113.343 E(VDW )=1771.507 E(ELEC)=-27195.330 | | E(HARM)=0.000 E(CDIH)=12.403 E(NCS )=0.000 E(NOE )=58.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.803 E(kin)=8.765 temperature=0.490 | | Etotal =14.153 grad(E)=0.088 E(BOND)=21.382 E(ANGL)=8.199 | | E(DIHE)=2.437 E(IMPR)=3.653 E(VDW )=12.571 E(ELEC)=26.799 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=1.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19446.953 E(kin)=1356.566 temperature=75.876 | | Etotal =-20803.519 grad(E)=13.835 E(BOND)=1033.443 E(ANGL)=529.440 | | E(DIHE)=2841.207 E(IMPR)=116.898 E(VDW )=1735.257 E(ELEC)=-27129.964 | | E(HARM)=0.000 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=57.783 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.882 E(kin)=32.108 temperature=1.796 | | Etotal =96.641 grad(E)=0.375 E(BOND)=26.800 E(ANGL)=17.501 | | E(DIHE)=3.923 E(IMPR)=6.358 E(VDW )=48.252 E(ELEC)=103.520 | | E(HARM)=0.000 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=2.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00797 -0.02393 0.00141 ang. mom. [amu A/ps] : 28626.52542-132449.99157 -28743.69804 kin. ener. [Kcal/mol] : 0.22868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19928.512 E(kin)=903.819 temperature=50.553 | | Etotal =-20832.331 grad(E)=13.805 E(BOND)=1045.939 E(ANGL)=547.725 | | E(DIHE)=2839.096 E(IMPR)=111.543 E(VDW )=1784.666 E(ELEC)=-27231.591 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=58.552 | | 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 814090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20431.240 E(kin)=907.898 temperature=50.781 | | Etotal =-21339.138 grad(E)=11.245 E(BOND)=944.324 E(ANGL)=425.661 | | E(DIHE)=2834.030 E(IMPR)=97.423 E(VDW )=1804.346 E(ELEC)=-27516.067 | | E(HARM)=0.000 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=60.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20252.311 E(kin)=955.023 temperature=53.417 | | Etotal =-21207.333 grad(E)=11.730 E(BOND)=942.398 E(ANGL)=445.109 | | E(DIHE)=2838.736 E(IMPR)=98.668 E(VDW )=1767.256 E(ELEC)=-27367.978 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=57.019 | | 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)=153.373 E(kin)=36.536 temperature=2.044 | | Etotal =124.612 grad(E)=0.563 E(BOND)=23.689 E(ANGL)=22.413 | | E(DIHE)=3.059 E(IMPR)=3.147 E(VDW )=18.634 E(ELEC)=92.028 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=2.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20491.268 E(kin)=897.369 temperature=50.192 | | Etotal =-21388.637 grad(E)=10.840 E(BOND)=944.528 E(ANGL)=411.154 | | E(DIHE)=2837.959 E(IMPR)=91.103 E(VDW )=1830.471 E(ELEC)=-27570.028 | | E(HARM)=0.000 E(CDIH)=12.730 E(NCS )=0.000 E(NOE )=53.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20463.875 E(kin)=900.636 temperature=50.375 | | Etotal =-21364.511 grad(E)=11.125 E(BOND)=919.279 E(ANGL)=424.401 | | E(DIHE)=2831.296 E(IMPR)=96.504 E(VDW )=1814.859 E(ELEC)=-27519.853 | | E(HARM)=0.000 E(CDIH)=11.742 E(NCS )=0.000 E(NOE )=57.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.212 E(kin)=13.212 temperature=0.739 | | Etotal =20.215 grad(E)=0.257 E(BOND)=19.191 E(ANGL)=9.181 | | E(DIHE)=2.601 E(IMPR)=3.278 E(VDW )=8.259 E(ELEC)=23.711 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=2.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20358.093 E(kin)=927.830 temperature=51.896 | | Etotal =-21285.922 grad(E)=11.427 E(BOND)=930.838 E(ANGL)=434.755 | | E(DIHE)=2835.016 E(IMPR)=97.586 E(VDW )=1791.058 E(ELEC)=-27443.916 | | E(HARM)=0.000 E(CDIH)=11.601 E(NCS )=0.000 E(NOE )=57.140 | | 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)=151.930 E(kin)=38.654 temperature=2.162 | | Etotal =118.931 grad(E)=0.532 E(BOND)=24.461 E(ANGL)=20.013 | | E(DIHE)=4.679 E(IMPR)=3.390 E(VDW )=27.825 E(ELEC)=101.401 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=2.415 | | 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 813792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20496.454 E(kin)=906.469 temperature=50.701 | | Etotal =-21402.923 grad(E)=10.819 E(BOND)=921.263 E(ANGL)=392.635 | | E(DIHE)=2832.130 E(IMPR)=93.928 E(VDW )=1834.237 E(ELEC)=-27546.952 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=58.529 | | 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)=-20495.101 E(kin)=894.965 temperature=50.057 | | Etotal =-21390.066 grad(E)=11.032 E(BOND)=918.086 E(ANGL)=409.974 | | E(DIHE)=2835.069 E(IMPR)=93.726 E(VDW )=1835.864 E(ELEC)=-27551.301 | | E(HARM)=0.000 E(CDIH)=11.496 E(NCS )=0.000 E(NOE )=57.021 | | 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)=3.243 E(kin)=9.931 temperature=0.555 | | Etotal =10.251 grad(E)=0.193 E(BOND)=16.796 E(ANGL)=8.190 | | E(DIHE)=2.595 E(IMPR)=2.124 E(VDW )=5.510 E(ELEC)=17.109 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=1.624 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20403.762 E(kin)=916.875 temperature=51.283 | | Etotal =-21320.637 grad(E)=11.296 E(BOND)=926.587 E(ANGL)=426.495 | | E(DIHE)=2835.033 E(IMPR)=96.299 E(VDW )=1805.993 E(ELEC)=-27479.711 | | E(HARM)=0.000 E(CDIH)=11.566 E(NCS )=0.000 E(NOE )=57.100 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.869 E(kin)=35.623 temperature=1.992 | | Etotal =108.972 grad(E)=0.485 E(BOND)=23.002 E(ANGL)=20.636 | | E(DIHE)=4.104 E(IMPR)=3.532 E(VDW )=31.184 E(ELEC)=97.545 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=2.184 | | 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 815242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20456.589 E(kin)=882.147 temperature=49.341 | | Etotal =-21338.736 grad(E)=11.310 E(BOND)=935.097 E(ANGL)=412.215 | | E(DIHE)=2839.874 E(IMPR)=94.343 E(VDW )=1835.123 E(ELEC)=-27523.150 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=59.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20477.624 E(kin)=888.739 temperature=49.709 | | Etotal =-21366.363 grad(E)=11.096 E(BOND)=917.681 E(ANGL)=414.877 | | E(DIHE)=2835.485 E(IMPR)=93.827 E(VDW )=1835.694 E(ELEC)=-27530.898 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=55.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.529 E(kin)=6.565 temperature=0.367 | | Etotal =12.627 grad(E)=0.127 E(BOND)=15.850 E(ANGL)=6.385 | | E(DIHE)=2.280 E(IMPR)=3.441 E(VDW )=3.974 E(ELEC)=16.076 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=3.440 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20422.228 E(kin)=909.841 temperature=50.889 | | Etotal =-21332.068 grad(E)=11.246 E(BOND)=924.361 E(ANGL)=423.590 | | E(DIHE)=2835.146 E(IMPR)=95.681 E(VDW )=1813.418 E(ELEC)=-27492.507 | | E(HARM)=0.000 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=56.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.392 E(kin)=33.331 temperature=1.864 | | Etotal =96.634 grad(E)=0.434 E(BOND)=21.783 E(ANGL)=18.838 | | E(DIHE)=3.738 E(IMPR)=3.669 E(VDW )=29.978 E(ELEC)=87.704 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=2.618 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> angle (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 5998 SELRPN: 979 atoms have been selected out of 5998 SELRPN: 979 atoms have been selected out of 5998 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 SELRPN: 5998 atoms have been selected out of 5998 PARRDR> !VAL: stereo CB PARRDR> improper (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 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 SELRPN: 10 atoms have been selected out of 5998 PARRDR> !THR: stereo CB PARRDR> improper (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 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 SELRPN: 7 atoms have been selected out of 5998 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 SELRPN: 12 atoms have been selected out of 5998 PARRDR> !ILE: chirality CB PARRDR> improper (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 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 SELRPN: 5 atoms have been selected out of 5998 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 119 atoms have been selected out of 5998 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 SELRPN: 124 atoms have been selected out of 5998 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5998 atoms have been selected out of 5998 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17994 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00141 0.00138 -0.00634 ang. mom. [amu A/ps] : 117766.79724 -44549.05413 -64168.52523 kin. ener. [Kcal/mol] : 0.01579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20885.062 E(kin)=453.674 temperature=25.375 | | Etotal =-21338.736 grad(E)=11.310 E(BOND)=935.097 E(ANGL)=412.215 | | E(DIHE)=2839.874 E(IMPR)=94.343 E(VDW )=1835.123 E(ELEC)=-27523.150 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=59.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21372.284 E(kin)=461.982 temperature=25.840 | | Etotal =-21834.266 grad(E)=7.871 E(BOND)=827.925 E(ANGL)=317.976 | | E(DIHE)=2826.508 E(IMPR)=76.114 E(VDW )=1854.033 E(ELEC)=-27803.733 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=56.179 | | 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)=-21200.188 E(kin)=506.143 temperature=28.310 | | Etotal =-21706.331 grad(E)=8.570 E(BOND)=830.404 E(ANGL)=340.420 | | E(DIHE)=2833.072 E(IMPR)=78.357 E(VDW )=1827.161 E(ELEC)=-27681.164 | | E(HARM)=0.000 E(CDIH)=10.286 E(NCS )=0.000 E(NOE )=55.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.206 E(kin)=35.115 temperature=1.964 | | Etotal =120.761 grad(E)=0.724 E(BOND)=21.979 E(ANGL)=20.945 | | E(DIHE)=3.644 E(IMPR)=4.785 E(VDW )=14.999 E(ELEC)=86.885 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=2.188 | | 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 815967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21435.635 E(kin)=449.261 temperature=25.128 | | Etotal =-21884.895 grad(E)=7.468 E(BOND)=835.243 E(ANGL)=311.009 | | E(DIHE)=2826.408 E(IMPR)=71.745 E(VDW )=1909.588 E(ELEC)=-27902.671 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=51.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21411.606 E(kin)=454.279 temperature=25.409 | | Etotal =-21865.885 grad(E)=7.728 E(BOND)=814.183 E(ANGL)=317.608 | | E(DIHE)=2827.057 E(IMPR)=74.093 E(VDW )=1891.887 E(ELEC)=-27856.354 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=55.063 | | 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)=17.383 E(kin)=9.179 temperature=0.513 | | Etotal =16.863 grad(E)=0.284 E(BOND)=12.928 E(ANGL)=6.874 | | E(DIHE)=1.443 E(IMPR)=1.499 E(VDW )=20.643 E(ELEC)=37.125 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=1.038 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21305.897 E(kin)=480.211 temperature=26.859 | | Etotal =-21786.108 grad(E)=8.149 E(BOND)=822.294 E(ANGL)=329.014 | | E(DIHE)=2830.064 E(IMPR)=76.225 E(VDW )=1859.524 E(ELEC)=-27768.759 | | E(HARM)=0.000 E(CDIH)=10.433 E(NCS )=0.000 E(NOE )=55.098 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.855 E(kin)=36.484 temperature=2.041 | | Etotal =117.466 grad(E)=0.693 E(BOND)=19.771 E(ANGL)=19.315 | | E(DIHE)=4.090 E(IMPR)=4.137 E(VDW )=37.052 E(ELEC)=110.166 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=1.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21422.295 E(kin)=456.542 temperature=25.535 | | Etotal =-21878.837 grad(E)=7.558 E(BOND)=815.681 E(ANGL)=316.041 | | E(DIHE)=2828.409 E(IMPR)=73.624 E(VDW )=1903.633 E(ELEC)=-27884.150 | | E(HARM)=0.000 E(CDIH)=10.576 E(NCS )=0.000 E(NOE )=57.348 | | 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)=-21431.990 E(kin)=445.601 temperature=24.923 | | Etotal =-21877.592 grad(E)=7.650 E(BOND)=810.208 E(ANGL)=320.053 | | E(DIHE)=2825.737 E(IMPR)=73.775 E(VDW )=1908.018 E(ELEC)=-27881.613 | | E(HARM)=0.000 E(CDIH)=11.309 E(NCS )=0.000 E(NOE )=54.922 | | 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)=5.507 E(kin)=6.762 temperature=0.378 | | Etotal =9.090 grad(E)=0.186 E(BOND)=12.951 E(ANGL)=5.621 | | E(DIHE)=1.880 E(IMPR)=2.136 E(VDW )=8.028 E(ELEC)=11.137 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=2.192 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21347.928 E(kin)=468.674 temperature=26.214 | | Etotal =-21816.603 grad(E)=7.983 E(BOND)=818.265 E(ANGL)=326.027 | | E(DIHE)=2828.622 E(IMPR)=75.408 E(VDW )=1875.689 E(ELEC)=-27806.377 | | E(HARM)=0.000 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=55.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.068 E(kin)=34.188 temperature=1.912 | | Etotal =105.291 grad(E)=0.622 E(BOND)=18.681 E(ANGL)=16.646 | | E(DIHE)=4.061 E(IMPR)=3.777 E(VDW )=38.201 E(ELEC)=104.702 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=1.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21381.115 E(kin)=433.563 temperature=24.250 | | Etotal =-21814.678 grad(E)=8.142 E(BOND)=815.505 E(ANGL)=343.720 | | E(DIHE)=2825.856 E(IMPR)=77.032 E(VDW )=1835.571 E(ELEC)=-27777.274 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=54.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21408.336 E(kin)=441.623 temperature=24.701 | | Etotal =-21849.959 grad(E)=7.753 E(BOND)=811.461 E(ANGL)=323.188 | | E(DIHE)=2827.982 E(IMPR)=73.956 E(VDW )=1859.916 E(ELEC)=-27813.053 | | E(HARM)=0.000 E(CDIH)=10.601 E(NCS )=0.000 E(NOE )=55.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.895 E(kin)=5.542 temperature=0.310 | | Etotal =16.188 grad(E)=0.153 E(BOND)=9.952 E(ANGL)=5.950 | | E(DIHE)=1.153 E(IMPR)=1.869 E(VDW )=23.146 E(ELEC)=35.391 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=0.721 | | 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)=-21363.030 E(kin)=461.912 temperature=25.836 | | Etotal =-21824.942 grad(E)=7.925 E(BOND)=816.564 E(ANGL)=325.317 | | E(DIHE)=2828.462 E(IMPR)=75.045 E(VDW )=1871.745 E(ELEC)=-27808.046 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=55.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.878 E(kin)=31.961 temperature=1.788 | | Etotal =92.676 grad(E)=0.553 E(BOND)=17.180 E(ANGL)=14.771 | | E(DIHE)=3.574 E(IMPR)=3.459 E(VDW )=35.708 E(ELEC)=92.431 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=1.724 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.05749 -2.06334 40.17561 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17994 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21814.678 grad(E)=8.142 E(BOND)=815.505 E(ANGL)=343.720 | | E(DIHE)=2825.856 E(IMPR)=77.032 E(VDW )=1835.571 E(ELEC)=-27777.274 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=54.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21822.699 grad(E)=7.901 E(BOND)=811.935 E(ANGL)=340.194 | | E(DIHE)=2825.868 E(IMPR)=76.259 E(VDW )=1835.405 E(ELEC)=-27777.273 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=54.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21884.018 grad(E)=5.899 E(BOND)=783.688 E(ANGL)=313.567 | | E(DIHE)=2826.011 E(IMPR)=71.032 E(VDW )=1833.993 E(ELEC)=-27777.266 | | E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=54.703 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21951.906 grad(E)=4.771 E(BOND)=742.739 E(ANGL)=287.444 | | E(DIHE)=2826.685 E(IMPR)=72.201 E(VDW )=1830.966 E(ELEC)=-27777.272 | | E(HARM)=0.000 E(CDIH)=10.581 E(NCS )=0.000 E(NOE )=54.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21964.669 grad(E)=8.115 E(BOND)=720.727 E(ANGL)=280.333 | | E(DIHE)=2826.389 E(IMPR)=92.335 E(VDW )=1828.820 E(ELEC)=-27778.209 | | E(HARM)=0.000 E(CDIH)=10.315 E(NCS )=0.000 E(NOE )=54.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21979.138 grad(E)=4.249 E(BOND)=727.216 E(ANGL)=282.366 | | E(DIHE)=2826.488 E(IMPR)=67.859 E(VDW )=1829.659 E(ELEC)=-27777.815 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=54.672 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-22010.338 grad(E)=2.467 E(BOND)=714.384 E(ANGL)=273.018 | | E(DIHE)=2826.022 E(IMPR)=62.525 E(VDW )=1828.174 E(ELEC)=-27779.085 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=54.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22017.992 grad(E)=2.858 E(BOND)=711.787 E(ANGL)=268.675 | | E(DIHE)=2825.723 E(IMPR)=64.445 E(VDW )=1827.159 E(ELEC)=-27780.097 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=54.437 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-22031.760 grad(E)=3.125 E(BOND)=708.767 E(ANGL)=264.439 | | E(DIHE)=2825.587 E(IMPR)=62.958 E(VDW )=1825.303 E(ELEC)=-27782.943 | | E(HARM)=0.000 E(CDIH)=9.790 E(NCS )=0.000 E(NOE )=54.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22032.435 grad(E)=2.520 E(BOND)=708.802 E(ANGL)=264.806 | | E(DIHE)=2825.595 E(IMPR)=61.030 E(VDW )=1825.613 E(ELEC)=-27782.436 | | E(HARM)=0.000 E(CDIH)=9.802 E(NCS )=0.000 E(NOE )=54.354 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22045.401 grad(E)=2.510 E(BOND)=704.953 E(ANGL)=261.634 | | E(DIHE)=2825.693 E(IMPR)=60.582 E(VDW )=1823.940 E(ELEC)=-27786.344 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=54.313 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22045.718 grad(E)=2.932 E(BOND)=704.647 E(ANGL)=261.290 | | E(DIHE)=2825.717 E(IMPR)=61.884 E(VDW )=1823.654 E(ELEC)=-27787.058 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=54.309 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22063.733 grad(E)=1.843 E(BOND)=702.440 E(ANGL)=257.875 | | E(DIHE)=2825.528 E(IMPR)=58.155 E(VDW )=1821.597 E(ELEC)=-27793.364 | | E(HARM)=0.000 E(CDIH)=9.744 E(NCS )=0.000 E(NOE )=54.291 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22066.352 grad(E)=2.359 E(BOND)=703.453 E(ANGL)=257.344 | | E(DIHE)=2825.465 E(IMPR)=59.611 E(VDW )=1820.620 E(ELEC)=-27796.844 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=54.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22080.648 grad(E)=2.407 E(BOND)=703.079 E(ANGL)=253.497 | | E(DIHE)=2825.206 E(IMPR)=60.303 E(VDW )=1818.170 E(ELEC)=-27804.440 | | E(HARM)=0.000 E(CDIH)=9.291 E(NCS )=0.000 E(NOE )=54.247 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-22080.718 grad(E)=2.582 E(BOND)=703.309 E(ANGL)=253.371 | | E(DIHE)=2825.192 E(IMPR)=60.900 E(VDW )=1818.007 E(ELEC)=-27805.009 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=54.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22096.157 grad(E)=2.463 E(BOND)=705.551 E(ANGL)=249.736 | | E(DIHE)=2825.230 E(IMPR)=60.199 E(VDW )=1815.133 E(ELEC)=-27815.343 | | E(HARM)=0.000 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=54.151 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22096.244 grad(E)=2.654 E(BOND)=705.994 E(ANGL)=249.615 | | E(DIHE)=2825.238 E(IMPR)=60.821 E(VDW )=1814.933 E(ELEC)=-27816.173 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=54.146 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22115.248 grad(E)=2.125 E(BOND)=706.639 E(ANGL)=246.482 | | E(DIHE)=2825.491 E(IMPR)=59.974 E(VDW )=1812.235 E(ELEC)=-27829.640 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=54.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-22116.256 grad(E)=2.629 E(BOND)=708.028 E(ANGL)=246.565 | | E(DIHE)=2825.591 E(IMPR)=61.751 E(VDW )=1811.638 E(ELEC)=-27833.522 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=54.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-22118.459 grad(E)=5.421 E(BOND)=712.320 E(ANGL)=246.328 | | E(DIHE)=2825.651 E(IMPR)=74.298 E(VDW )=1809.971 E(ELEC)=-27850.867 | | E(HARM)=0.000 E(CDIH)=9.830 E(NCS )=0.000 E(NOE )=54.010 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22126.664 grad(E)=2.594 E(BOND)=708.621 E(ANGL)=245.666 | | E(DIHE)=2825.599 E(IMPR)=61.896 E(VDW )=1810.535 E(ELEC)=-27842.725 | | E(HARM)=0.000 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=54.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22138.496 grad(E)=1.506 E(BOND)=709.990 E(ANGL)=244.443 | | E(DIHE)=2825.294 E(IMPR)=59.525 E(VDW )=1809.878 E(ELEC)=-27851.222 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=54.003 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22138.839 grad(E)=1.733 E(BOND)=710.924 E(ANGL)=244.500 | | E(DIHE)=2825.240 E(IMPR)=60.037 E(VDW )=1809.809 E(ELEC)=-27852.930 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=54.004 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22146.029 grad(E)=1.333 E(BOND)=710.645 E(ANGL)=243.575 | | E(DIHE)=2825.015 E(IMPR)=58.373 E(VDW )=1809.408 E(ELEC)=-27856.563 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=53.993 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22146.876 grad(E)=1.789 E(BOND)=711.239 E(ANGL)=243.563 | | E(DIHE)=2824.925 E(IMPR)=58.923 E(VDW )=1809.278 E(ELEC)=-27858.303 | | E(HARM)=0.000 E(CDIH)=9.508 E(NCS )=0.000 E(NOE )=53.990 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-22153.137 grad(E)=2.635 E(BOND)=710.644 E(ANGL)=242.804 | | E(DIHE)=2824.936 E(IMPR)=59.710 E(VDW )=1808.801 E(ELEC)=-27863.644 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=53.983 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-22153.459 grad(E)=2.134 E(BOND)=710.505 E(ANGL)=242.788 | | E(DIHE)=2824.929 E(IMPR)=58.557 E(VDW )=1808.857 E(ELEC)=-27862.680 | | E(HARM)=0.000 E(CDIH)=9.603 E(NCS )=0.000 E(NOE )=53.983 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22162.463 grad(E)=1.373 E(BOND)=709.243 E(ANGL)=242.185 | | E(DIHE)=2824.914 E(IMPR)=56.459 E(VDW )=1808.583 E(ELEC)=-27867.571 | | E(HARM)=0.000 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=53.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22163.870 grad(E)=1.782 E(BOND)=709.473 E(ANGL)=242.536 | | E(DIHE)=2824.927 E(IMPR)=57.212 E(VDW )=1808.560 E(ELEC)=-27870.403 | | E(HARM)=0.000 E(CDIH)=9.823 E(NCS )=0.000 E(NOE )=54.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-22173.334 grad(E)=1.154 E(BOND)=707.696 E(ANGL)=242.386 | | E(DIHE)=2824.676 E(IMPR)=55.802 E(VDW )=1808.918 E(ELEC)=-27876.571 | | E(HARM)=0.000 E(CDIH)=9.744 E(NCS )=0.000 E(NOE )=54.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22174.294 grad(E)=1.464 E(BOND)=708.077 E(ANGL)=242.929 | | E(DIHE)=2824.591 E(IMPR)=56.397 E(VDW )=1809.197 E(ELEC)=-27879.247 | | E(HARM)=0.000 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=54.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-22179.277 grad(E)=2.268 E(BOND)=706.944 E(ANGL)=241.355 | | E(DIHE)=2824.143 E(IMPR)=58.129 E(VDW )=1810.621 E(ELEC)=-27884.227 | | E(HARM)=0.000 E(CDIH)=9.747 E(NCS )=0.000 E(NOE )=54.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22179.741 grad(E)=1.724 E(BOND)=706.788 E(ANGL)=241.458 | | E(DIHE)=2824.235 E(IMPR)=56.869 E(VDW )=1810.265 E(ELEC)=-27883.106 | | E(HARM)=0.000 E(CDIH)=9.737 E(NCS )=0.000 E(NOE )=54.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22183.752 grad(E)=1.947 E(BOND)=706.554 E(ANGL)=240.310 | | E(DIHE)=2824.173 E(IMPR)=57.457 E(VDW )=1811.647 E(ELEC)=-27887.712 | | E(HARM)=0.000 E(CDIH)=9.852 E(NCS )=0.000 E(NOE )=53.966 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22184.051 grad(E)=1.498 E(BOND)=706.419 E(ANGL)=240.419 | | E(DIHE)=2824.182 E(IMPR)=56.545 E(VDW )=1811.339 E(ELEC)=-27886.753 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=53.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22189.194 grad(E)=1.126 E(BOND)=705.936 E(ANGL)=239.439 | | E(DIHE)=2824.308 E(IMPR)=56.048 E(VDW )=1812.235 E(ELEC)=-27890.972 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=53.913 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22191.803 grad(E)=1.704 E(BOND)=706.728 E(ANGL)=239.019 | | E(DIHE)=2824.514 E(IMPR)=57.204 E(VDW )=1813.636 E(ELEC)=-27896.776 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=53.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22194.179 grad(E)=3.078 E(BOND)=709.061 E(ANGL)=240.012 | | E(DIHE)=2824.274 E(IMPR)=61.221 E(VDW )=1816.760 E(ELEC)=-27909.197 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=53.735 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22196.380 grad(E)=1.677 E(BOND)=707.685 E(ANGL)=239.263 | | E(DIHE)=2824.361 E(IMPR)=57.274 E(VDW )=1815.409 E(ELEC)=-27904.125 | | E(HARM)=0.000 E(CDIH)=9.978 E(NCS )=0.000 E(NOE )=53.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22202.080 grad(E)=1.187 E(BOND)=708.463 E(ANGL)=239.843 | | E(DIHE)=2824.029 E(IMPR)=56.517 E(VDW )=1817.391 E(ELEC)=-27911.886 | | E(HARM)=0.000 E(CDIH)=9.828 E(NCS )=0.000 E(NOE )=53.735 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22202.599 grad(E)=1.522 E(BOND)=709.254 E(ANGL)=240.374 | | E(DIHE)=2823.908 E(IMPR)=57.134 E(VDW )=1818.257 E(ELEC)=-27915.031 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=53.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22208.426 grad(E)=1.329 E(BOND)=709.688 E(ANGL)=240.609 | | E(DIHE)=2823.556 E(IMPR)=56.517 E(VDW )=1820.915 E(ELEC)=-27923.108 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=53.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22208.535 grad(E)=1.519 E(BOND)=709.948 E(ANGL)=240.768 | | E(DIHE)=2823.508 E(IMPR)=56.869 E(VDW )=1821.359 E(ELEC)=-27924.370 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=53.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-22212.169 grad(E)=2.231 E(BOND)=710.193 E(ANGL)=239.942 | | E(DIHE)=2823.354 E(IMPR)=58.613 E(VDW )=1824.558 E(ELEC)=-27932.369 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=53.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-22212.805 grad(E)=1.553 E(BOND)=709.788 E(ANGL)=239.986 | | E(DIHE)=2823.390 E(IMPR)=57.073 E(VDW )=1823.625 E(ELEC)=-27930.151 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=53.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22217.193 grad(E)=1.270 E(BOND)=709.953 E(ANGL)=239.104 | | E(DIHE)=2823.336 E(IMPR)=56.475 E(VDW )=1825.860 E(ELEC)=-27935.649 | | E(HARM)=0.000 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=53.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22217.196 grad(E)=1.305 E(BOND)=709.988 E(ANGL)=239.098 | | E(DIHE)=2823.335 E(IMPR)=56.525 E(VDW )=1825.926 E(ELEC)=-27935.804 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=53.886 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22220.503 grad(E)=1.251 E(BOND)=710.101 E(ANGL)=238.717 | | E(DIHE)=2823.103 E(IMPR)=56.562 E(VDW )=1827.575 E(ELEC)=-27940.297 | | E(HARM)=0.000 E(CDIH)=9.807 E(NCS )=0.000 E(NOE )=53.929 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22220.516 grad(E)=1.329 E(BOND)=710.145 E(ANGL)=238.720 | | E(DIHE)=2823.089 E(IMPR)=56.693 E(VDW )=1827.686 E(ELEC)=-27940.586 | | E(HARM)=0.000 E(CDIH)=9.805 E(NCS )=0.000 E(NOE )=53.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22224.480 grad(E)=0.979 E(BOND)=710.244 E(ANGL)=238.903 | | E(DIHE)=2822.818 E(IMPR)=56.107 E(VDW )=1829.402 E(ELEC)=-27945.662 | | E(HARM)=0.000 E(CDIH)=9.735 E(NCS )=0.000 E(NOE )=53.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22224.636 grad(E)=1.170 E(BOND)=710.478 E(ANGL)=239.087 | | E(DIHE)=2822.758 E(IMPR)=56.376 E(VDW )=1829.838 E(ELEC)=-27946.883 | | E(HARM)=0.000 E(CDIH)=9.725 E(NCS )=0.000 E(NOE )=53.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-22228.967 grad(E)=0.934 E(BOND)=708.959 E(ANGL)=238.541 | | E(DIHE)=2822.665 E(IMPR)=56.113 E(VDW )=1831.489 E(ELEC)=-27950.452 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=54.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22229.575 grad(E)=1.292 E(BOND)=708.693 E(ANGL)=238.607 | | E(DIHE)=2822.627 E(IMPR)=56.681 E(VDW )=1832.441 E(ELEC)=-27952.369 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=54.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-22231.092 grad(E)=2.320 E(BOND)=707.053 E(ANGL)=237.441 | | E(DIHE)=2822.752 E(IMPR)=58.787 E(VDW )=1835.132 E(ELEC)=-27956.244 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=54.087 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22232.492 grad(E)=1.265 E(BOND)=707.380 E(ANGL)=237.686 | | E(DIHE)=2822.692 E(IMPR)=56.547 E(VDW )=1833.987 E(ELEC)=-27954.663 | | E(HARM)=0.000 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=54.060 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22235.426 grad(E)=0.941 E(BOND)=706.493 E(ANGL)=236.719 | | E(DIHE)=2822.945 E(IMPR)=55.982 E(VDW )=1835.505 E(ELEC)=-27957.108 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=54.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22235.433 grad(E)=0.988 E(BOND)=706.483 E(ANGL)=236.691 | | E(DIHE)=2822.959 E(IMPR)=56.034 E(VDW )=1835.587 E(ELEC)=-27957.234 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=54.106 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22237.944 grad(E)=0.677 E(BOND)=706.771 E(ANGL)=236.323 | | E(DIHE)=2823.045 E(IMPR)=55.583 E(VDW )=1836.583 E(ELEC)=-27960.318 | | E(HARM)=0.000 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=54.154 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22238.425 grad(E)=0.917 E(BOND)=707.345 E(ANGL)=236.303 | | E(DIHE)=2823.113 E(IMPR)=55.821 E(VDW )=1837.282 E(ELEC)=-27962.380 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=54.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-22241.230 grad(E)=1.189 E(BOND)=708.171 E(ANGL)=236.402 | | E(DIHE)=2822.945 E(IMPR)=56.006 E(VDW )=1838.901 E(ELEC)=-27967.792 | | E(HARM)=0.000 E(CDIH)=9.875 E(NCS )=0.000 E(NOE )=54.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22241.252 grad(E)=1.300 E(BOND)=708.319 E(ANGL)=236.458 | | E(DIHE)=2822.930 E(IMPR)=56.145 E(VDW )=1839.063 E(ELEC)=-27968.310 | | E(HARM)=0.000 E(CDIH)=9.875 E(NCS )=0.000 E(NOE )=54.269 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22243.272 grad(E)=1.379 E(BOND)=709.671 E(ANGL)=236.705 | | E(DIHE)=2822.804 E(IMPR)=56.200 E(VDW )=1841.113 E(ELEC)=-27973.977 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=54.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22243.451 grad(E)=1.034 E(BOND)=709.269 E(ANGL)=236.580 | | E(DIHE)=2822.829 E(IMPR)=55.752 E(VDW )=1840.645 E(ELEC)=-27972.721 | | E(HARM)=0.000 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=54.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-22245.638 grad(E)=0.725 E(BOND)=709.275 E(ANGL)=235.974 | | E(DIHE)=2822.904 E(IMPR)=55.395 E(VDW )=1841.774 E(ELEC)=-27975.162 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=54.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-22246.711 grad(E)=0.976 E(BOND)=709.945 E(ANGL)=235.594 | | E(DIHE)=2823.027 E(IMPR)=55.539 E(VDW )=1843.357 E(ELEC)=-27978.438 | | E(HARM)=0.000 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=54.298 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22248.165 grad(E)=1.711 E(BOND)=710.829 E(ANGL)=235.390 | | E(DIHE)=2823.008 E(IMPR)=56.434 E(VDW )=1846.054 E(ELEC)=-27984.136 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=54.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22248.647 grad(E)=1.095 E(BOND)=710.364 E(ANGL)=235.352 | | E(DIHE)=2823.009 E(IMPR)=55.484 E(VDW )=1845.136 E(ELEC)=-27982.243 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=54.350 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22250.950 grad(E)=0.786 E(BOND)=710.964 E(ANGL)=235.340 | | E(DIHE)=2822.803 E(IMPR)=55.251 E(VDW )=1847.050 E(ELEC)=-27986.648 | | E(HARM)=0.000 E(CDIH)=9.843 E(NCS )=0.000 E(NOE )=54.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22251.037 grad(E)=0.937 E(BOND)=711.221 E(ANGL)=235.419 | | E(DIHE)=2822.758 E(IMPR)=55.425 E(VDW )=1847.513 E(ELEC)=-27987.680 | | E(HARM)=0.000 E(CDIH)=9.838 E(NCS )=0.000 E(NOE )=54.469 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22253.279 grad(E)=0.751 E(BOND)=711.722 E(ANGL)=235.288 | | E(DIHE)=2822.663 E(IMPR)=55.275 E(VDW )=1849.283 E(ELEC)=-27991.994 | | E(HARM)=0.000 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=54.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22253.481 grad(E)=0.984 E(BOND)=712.105 E(ANGL)=235.357 | | E(DIHE)=2822.632 E(IMPR)=55.574 E(VDW )=1850.020 E(ELEC)=-27993.733 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=54.604 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22255.455 grad(E)=1.163 E(BOND)=712.528 E(ANGL)=234.925 | | E(DIHE)=2822.488 E(IMPR)=55.711 E(VDW )=1852.586 E(ELEC)=-27998.443 | | E(HARM)=0.000 E(CDIH)=10.087 E(NCS )=0.000 E(NOE )=54.663 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22255.531 grad(E)=0.962 E(BOND)=712.375 E(ANGL)=234.941 | | E(DIHE)=2822.509 E(IMPR)=55.453 E(VDW )=1852.161 E(ELEC)=-27997.684 | | E(HARM)=0.000 E(CDIH)=10.061 E(NCS )=0.000 E(NOE )=54.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22257.728 grad(E)=0.792 E(BOND)=711.792 E(ANGL)=234.360 | | E(DIHE)=2822.381 E(IMPR)=55.141 E(VDW )=1854.195 E(ELEC)=-28000.242 | | E(HARM)=0.000 E(CDIH)=10.017 E(NCS )=0.000 E(NOE )=54.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22257.762 grad(E)=0.892 E(BOND)=711.776 E(ANGL)=234.325 | | E(DIHE)=2822.366 E(IMPR)=55.243 E(VDW )=1854.488 E(ELEC)=-28000.598 | | E(HARM)=0.000 E(CDIH)=10.014 E(NCS )=0.000 E(NOE )=54.624 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-22259.621 grad(E)=1.035 E(BOND)=710.755 E(ANGL)=234.246 | | E(DIHE)=2822.250 E(IMPR)=55.164 E(VDW )=1856.539 E(ELEC)=-28003.134 | | E(HARM)=0.000 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=54.552 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22259.623 grad(E)=1.006 E(BOND)=710.771 E(ANGL)=234.240 | | E(DIHE)=2822.252 E(IMPR)=55.137 E(VDW )=1856.481 E(ELEC)=-28003.064 | | E(HARM)=0.000 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=54.554 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22260.968 grad(E)=1.089 E(BOND)=710.198 E(ANGL)=234.615 | | E(DIHE)=2822.102 E(IMPR)=55.270 E(VDW )=1858.584 E(ELEC)=-28006.249 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=54.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22261.080 grad(E)=0.823 E(BOND)=710.251 E(ANGL)=234.482 | | E(DIHE)=2822.132 E(IMPR)=54.974 E(VDW )=1858.119 E(ELEC)=-28005.559 | | E(HARM)=0.000 E(CDIH)=10.048 E(NCS )=0.000 E(NOE )=54.472 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22262.508 grad(E)=0.563 E(BOND)=710.061 E(ANGL)=234.674 | | E(DIHE)=2822.050 E(IMPR)=54.748 E(VDW )=1859.195 E(ELEC)=-28007.753 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=54.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22262.926 grad(E)=0.769 E(BOND)=710.143 E(ANGL)=235.025 | | E(DIHE)=2821.984 E(IMPR)=54.929 E(VDW )=1860.197 E(ELEC)=-28009.741 | | E(HARM)=0.000 E(CDIH)=10.190 E(NCS )=0.000 E(NOE )=54.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-22264.205 grad(E)=1.150 E(BOND)=709.977 E(ANGL)=234.936 | | E(DIHE)=2822.019 E(IMPR)=55.555 E(VDW )=1861.920 E(ELEC)=-28012.921 | | E(HARM)=0.000 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=54.236 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-22264.264 grad(E)=0.941 E(BOND)=709.948 E(ANGL)=234.915 | | E(DIHE)=2822.011 E(IMPR)=55.271 E(VDW )=1861.615 E(ELEC)=-28012.371 | | E(HARM)=0.000 E(CDIH)=10.090 E(NCS )=0.000 E(NOE )=54.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22265.765 grad(E)=0.704 E(BOND)=709.746 E(ANGL)=234.631 | | E(DIHE)=2822.062 E(IMPR)=55.267 E(VDW )=1863.067 E(ELEC)=-28014.707 | | E(HARM)=0.000 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=54.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22265.787 grad(E)=0.790 E(BOND)=709.761 E(ANGL)=234.619 | | E(DIHE)=2822.071 E(IMPR)=55.371 E(VDW )=1863.271 E(ELEC)=-28015.028 | | E(HARM)=0.000 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=54.175 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22267.346 grad(E)=0.588 E(BOND)=709.382 E(ANGL)=234.520 | | E(DIHE)=2822.008 E(IMPR)=55.113 E(VDW )=1864.534 E(ELEC)=-28017.078 | | E(HARM)=0.000 E(CDIH)=10.002 E(NCS )=0.000 E(NOE )=54.173 | | 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= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-22267.763 grad(E)=0.854 E(BOND)=709.340 E(ANGL)=234.610 | | E(DIHE)=2821.963 E(IMPR)=55.288 E(VDW )=1865.636 E(ELEC)=-28018.813 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=54.175 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-22268.457 grad(E)=1.541 E(BOND)=710.189 E(ANGL)=234.940 | | E(DIHE)=2821.750 E(IMPR)=56.097 E(VDW )=1868.203 E(ELEC)=-28024.007 | | E(HARM)=0.000 E(CDIH)=10.144 E(NCS )=0.000 E(NOE )=54.228 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-22268.961 grad(E)=0.872 E(BOND)=709.736 E(ANGL)=234.720 | | E(DIHE)=2821.830 E(IMPR)=55.239 E(VDW )=1867.178 E(ELEC)=-28021.967 | | E(HARM)=0.000 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=54.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22270.361 grad(E)=0.607 E(BOND)=710.689 E(ANGL)=234.665 | | E(DIHE)=2821.794 E(IMPR)=55.131 E(VDW )=1868.758 E(ELEC)=-28025.733 | | E(HARM)=0.000 E(CDIH)=10.089 E(NCS )=0.000 E(NOE )=54.246 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22270.401 grad(E)=0.707 E(BOND)=710.939 E(ANGL)=234.695 | | E(DIHE)=2821.788 E(IMPR)=55.241 E(VDW )=1869.083 E(ELEC)=-28026.491 | | E(HARM)=0.000 E(CDIH)=10.089 E(NCS )=0.000 E(NOE )=54.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22271.763 grad(E)=0.495 E(BOND)=711.500 E(ANGL)=234.394 | | E(DIHE)=2821.918 E(IMPR)=54.971 E(VDW )=1870.382 E(ELEC)=-28029.141 | | E(HARM)=0.000 E(CDIH)=9.963 E(NCS )=0.000 E(NOE )=54.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-22272.075 grad(E)=0.686 E(BOND)=712.160 E(ANGL)=234.306 | | E(DIHE)=2822.025 E(IMPR)=55.066 E(VDW )=1871.391 E(ELEC)=-28031.152 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=54.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-22273.559 grad(E)=0.868 E(BOND)=711.711 E(ANGL)=233.977 | | E(DIHE)=2821.793 E(IMPR)=55.129 E(VDW )=1873.633 E(ELEC)=-28033.861 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=54.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22273.564 grad(E)=0.819 E(BOND)=711.710 E(ANGL)=233.978 | | E(DIHE)=2821.805 E(IMPR)=55.086 E(VDW )=1873.507 E(ELEC)=-28033.712 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=54.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22274.639 grad(E)=1.003 E(BOND)=711.228 E(ANGL)=233.885 | | E(DIHE)=2821.634 E(IMPR)=55.100 E(VDW )=1875.716 E(ELEC)=-28036.288 | | E(HARM)=0.000 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=54.087 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-22274.729 grad(E)=0.765 E(BOND)=711.276 E(ANGL)=233.869 | | E(DIHE)=2821.669 E(IMPR)=54.879 E(VDW )=1875.229 E(ELEC)=-28035.731 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=54.107 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22276.142 grad(E)=0.553 E(BOND)=711.018 E(ANGL)=233.635 | | E(DIHE)=2821.664 E(IMPR)=54.821 E(VDW )=1876.801 E(ELEC)=-28038.101 | | E(HARM)=0.000 E(CDIH)=9.991 E(NCS )=0.000 E(NOE )=54.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22276.389 grad(E)=0.762 E(BOND)=711.059 E(ANGL)=233.626 | | E(DIHE)=2821.667 E(IMPR)=55.033 E(VDW )=1877.807 E(ELEC)=-28039.583 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=53.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-22277.215 grad(E)=1.187 E(BOND)=711.235 E(ANGL)=233.955 | | E(DIHE)=2821.751 E(IMPR)=55.600 E(VDW )=1880.275 E(ELEC)=-28043.886 | | E(HARM)=0.000 E(CDIH)=10.000 E(NCS )=0.000 E(NOE )=53.855 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-22277.485 grad(E)=0.753 E(BOND)=711.085 E(ANGL)=233.780 | | E(DIHE)=2821.720 E(IMPR)=55.046 E(VDW )=1879.445 E(ELEC)=-28042.462 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=53.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22278.771 grad(E)=0.545 E(BOND)=710.972 E(ANGL)=233.911 | | E(DIHE)=2821.669 E(IMPR)=54.899 E(VDW )=1881.010 E(ELEC)=-28045.003 | | E(HARM)=0.000 E(CDIH)=9.963 E(NCS )=0.000 E(NOE )=53.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-22278.824 grad(E)=0.654 E(BOND)=711.026 E(ANGL)=233.994 | | E(DIHE)=2821.659 E(IMPR)=54.977 E(VDW )=1881.403 E(ELEC)=-28045.627 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=53.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-22279.862 grad(E)=0.771 E(BOND)=710.721 E(ANGL)=233.631 | | E(DIHE)=2821.558 E(IMPR)=55.029 E(VDW )=1882.849 E(ELEC)=-28047.352 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=53.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22279.863 grad(E)=0.795 E(BOND)=710.718 E(ANGL)=233.624 | | E(DIHE)=2821.555 E(IMPR)=55.049 E(VDW )=1882.894 E(ELEC)=-28047.405 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=53.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22280.756 grad(E)=0.773 E(BOND)=710.640 E(ANGL)=233.330 | | E(DIHE)=2821.460 E(IMPR)=55.006 E(VDW )=1884.319 E(ELEC)=-28049.221 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=53.672 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22280.774 grad(E)=0.671 E(BOND)=710.625 E(ANGL)=233.350 | | E(DIHE)=2821.471 E(IMPR)=54.929 E(VDW )=1884.140 E(ELEC)=-28048.997 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=53.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22281.749 grad(E)=0.462 E(BOND)=710.692 E(ANGL)=233.286 | | E(DIHE)=2821.420 E(IMPR)=54.713 E(VDW )=1884.954 E(ELEC)=-28050.535 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=53.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-22282.078 grad(E)=0.635 E(BOND)=710.948 E(ANGL)=233.338 | | E(DIHE)=2821.382 E(IMPR)=54.802 E(VDW )=1885.791 E(ELEC)=-28052.079 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=53.678 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-22283.373 grad(E)=0.655 E(BOND)=711.433 E(ANGL)=233.636 | | E(DIHE)=2821.447 E(IMPR)=54.635 E(VDW )=1887.214 E(ELEC)=-28055.497 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=53.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22283.388 grad(E)=0.730 E(BOND)=711.535 E(ANGL)=233.700 | | E(DIHE)=2821.457 E(IMPR)=54.672 E(VDW )=1887.390 E(ELEC)=-28055.909 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=53.704 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-22283.988 grad(E)=1.165 E(BOND)=712.208 E(ANGL)=233.723 | | E(DIHE)=2821.478 E(IMPR)=55.306 E(VDW )=1888.910 E(ELEC)=-28059.389 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=53.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-22284.237 grad(E)=0.711 E(BOND)=711.903 E(ANGL)=233.671 | | E(DIHE)=2821.468 E(IMPR)=54.752 E(VDW )=1888.368 E(ELEC)=-28058.169 | | E(HARM)=0.000 E(CDIH)=10.057 E(NCS )=0.000 E(NOE )=53.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22285.342 grad(E)=0.454 E(BOND)=712.088 E(ANGL)=233.283 | | E(DIHE)=2821.432 E(IMPR)=54.810 E(VDW )=1889.217 E(ELEC)=-28059.948 | | E(HARM)=0.000 E(CDIH)=10.056 E(NCS )=0.000 E(NOE )=53.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-22285.522 grad(E)=0.589 E(BOND)=712.359 E(ANGL)=233.157 | | E(DIHE)=2821.416 E(IMPR)=55.017 E(VDW )=1889.738 E(ELEC)=-28061.006 | | E(HARM)=0.000 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=53.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-22286.564 grad(E)=0.608 E(BOND)=712.366 E(ANGL)=232.841 | | E(DIHE)=2821.411 E(IMPR)=55.186 E(VDW )=1890.666 E(ELEC)=-28062.872 | | E(HARM)=0.000 E(CDIH)=10.067 E(NCS )=0.000 E(NOE )=53.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22286.599 grad(E)=0.732 E(BOND)=712.422 E(ANGL)=232.804 | | E(DIHE)=2821.413 E(IMPR)=55.319 E(VDW )=1890.876 E(ELEC)=-28063.284 | | E(HARM)=0.000 E(CDIH)=10.069 E(NCS )=0.000 E(NOE )=53.782 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22287.283 grad(E)=0.948 E(BOND)=712.718 E(ANGL)=232.930 | | E(DIHE)=2821.419 E(IMPR)=55.463 E(VDW )=1892.007 E(ELEC)=-28065.760 | | E(HARM)=0.000 E(CDIH)=10.090 E(NCS )=0.000 E(NOE )=53.850 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-22287.388 grad(E)=0.666 E(BOND)=712.586 E(ANGL)=232.864 | | E(DIHE)=2821.416 E(IMPR)=55.231 E(VDW )=1891.699 E(ELEC)=-28065.099 | | E(HARM)=0.000 E(CDIH)=10.082 E(NCS )=0.000 E(NOE )=53.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22288.316 grad(E)=0.466 E(BOND)=712.586 E(ANGL)=233.138 | | E(DIHE)=2821.363 E(IMPR)=54.986 E(VDW )=1892.382 E(ELEC)=-28066.697 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=53.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22288.516 grad(E)=0.643 E(BOND)=712.705 E(ANGL)=233.423 | | E(DIHE)=2821.333 E(IMPR)=55.051 E(VDW )=1892.890 E(ELEC)=-28067.854 | | E(HARM)=0.000 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=53.885 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-22289.571 grad(E)=0.676 E(BOND)=712.506 E(ANGL)=233.799 | | E(DIHE)=2821.110 E(IMPR)=55.027 E(VDW )=1894.000 E(ELEC)=-28069.973 | | E(HARM)=0.000 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=53.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22289.571 grad(E)=0.678 E(BOND)=712.506 E(ANGL)=233.800 | | E(DIHE)=2821.109 E(IMPR)=55.028 E(VDW )=1894.002 E(ELEC)=-28069.977 | | E(HARM)=0.000 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=53.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-22290.410 grad(E)=0.784 E(BOND)=712.048 E(ANGL)=233.779 | | E(DIHE)=2820.876 E(IMPR)=55.258 E(VDW )=1895.222 E(ELEC)=-28071.546 | | E(HARM)=0.000 E(CDIH)=10.043 E(NCS )=0.000 E(NOE )=53.909 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22290.446 grad(E)=0.641 E(BOND)=712.090 E(ANGL)=233.761 | | E(DIHE)=2820.914 E(IMPR)=55.106 E(VDW )=1895.012 E(ELEC)=-28071.282 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=53.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22291.357 grad(E)=0.573 E(BOND)=711.674 E(ANGL)=233.559 | | E(DIHE)=2820.822 E(IMPR)=55.055 E(VDW )=1896.013 E(ELEC)=-28072.400 | | E(HARM)=0.000 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=53.910 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22291.382 grad(E)=0.673 E(BOND)=711.634 E(ANGL)=233.543 | | E(DIHE)=2820.806 E(IMPR)=55.124 E(VDW )=1896.209 E(ELEC)=-28072.614 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=53.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22292.051 grad(E)=0.846 E(BOND)=711.598 E(ANGL)=233.414 | | E(DIHE)=2820.772 E(IMPR)=55.436 E(VDW )=1897.507 E(ELEC)=-28074.667 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=53.924 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-22292.110 grad(E)=0.642 E(BOND)=711.573 E(ANGL)=233.421 | | E(DIHE)=2820.779 E(IMPR)=55.222 E(VDW )=1897.216 E(ELEC)=-28074.214 | | E(HARM)=0.000 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=53.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22293.011 grad(E)=0.440 E(BOND)=711.749 E(ANGL)=233.388 | | E(DIHE)=2820.767 E(IMPR)=55.253 E(VDW )=1898.205 E(ELEC)=-28076.281 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=53.929 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-22293.143 grad(E)=0.584 E(BOND)=711.958 E(ANGL)=233.442 | | E(DIHE)=2820.765 E(IMPR)=55.431 E(VDW )=1898.766 E(ELEC)=-28077.430 | | E(HARM)=0.000 E(CDIH)=9.991 E(NCS )=0.000 E(NOE )=53.935 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-22293.869 grad(E)=0.805 E(BOND)=712.286 E(ANGL)=233.332 | | E(DIHE)=2820.744 E(IMPR)=55.513 E(VDW )=1900.165 E(ELEC)=-28079.899 | | E(HARM)=0.000 E(CDIH)=10.084 E(NCS )=0.000 E(NOE )=53.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22293.886 grad(E)=0.695 E(BOND)=712.222 E(ANGL)=233.332 | | E(DIHE)=2820.746 E(IMPR)=55.430 E(VDW )=1899.980 E(ELEC)=-28079.576 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=53.909 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22294.763 grad(E)=0.468 E(BOND)=712.448 E(ANGL)=233.085 | | E(DIHE)=2820.680 E(IMPR)=55.190 E(VDW )=1901.264 E(ELEC)=-28081.387 | | E(HARM)=0.000 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=53.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22294.792 grad(E)=0.551 E(BOND)=712.541 E(ANGL)=233.058 | | E(DIHE)=2820.666 E(IMPR)=55.221 E(VDW )=1901.550 E(ELEC)=-28081.783 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=53.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22295.642 grad(E)=0.381 E(BOND)=712.615 E(ANGL)=232.752 | | E(DIHE)=2820.665 E(IMPR)=55.073 E(VDW )=1902.466 E(ELEC)=-28083.013 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=53.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-22295.917 grad(E)=0.526 E(BOND)=712.889 E(ANGL)=232.575 | | E(DIHE)=2820.669 E(IMPR)=55.121 E(VDW )=1903.376 E(ELEC)=-28084.209 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=53.699 | | 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= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-22296.876 grad(E)=0.629 E(BOND)=713.655 E(ANGL)=232.387 | | E(DIHE)=2820.678 E(IMPR)=55.243 E(VDW )=1904.955 E(ELEC)=-28087.339 | | E(HARM)=0.000 E(CDIH)=10.012 E(NCS )=0.000 E(NOE )=53.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22296.881 grad(E)=0.589 E(BOND)=713.588 E(ANGL)=232.386 | | E(DIHE)=2820.676 E(IMPR)=55.207 E(VDW )=1904.855 E(ELEC)=-28087.145 | | E(HARM)=0.000 E(CDIH)=10.008 E(NCS )=0.000 E(NOE )=53.543 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22297.367 grad(E)=0.954 E(BOND)=714.227 E(ANGL)=232.553 | | E(DIHE)=2820.670 E(IMPR)=55.475 E(VDW )=1906.289 E(ELEC)=-28090.056 | | E(HARM)=0.000 E(CDIH)=10.056 E(NCS )=0.000 E(NOE )=53.418 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-22297.525 grad(E)=0.608 E(BOND)=713.957 E(ANGL)=232.460 | | E(DIHE)=2820.670 E(IMPR)=55.176 E(VDW )=1905.809 E(ELEC)=-28089.095 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=53.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22298.243 grad(E)=0.478 E(BOND)=713.951 E(ANGL)=232.580 | | E(DIHE)=2820.668 E(IMPR)=55.093 E(VDW )=1906.732 E(ELEC)=-28090.687 | | E(HARM)=0.000 E(CDIH)=10.002 E(NCS )=0.000 E(NOE )=53.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22298.252 grad(E)=0.534 E(BOND)=713.970 E(ANGL)=232.607 | | E(DIHE)=2820.668 E(IMPR)=55.130 E(VDW )=1906.851 E(ELEC)=-28090.889 | | E(HARM)=0.000 E(CDIH)=9.998 E(NCS )=0.000 E(NOE )=53.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22299.021 grad(E)=0.407 E(BOND)=713.456 E(ANGL)=232.587 | | E(DIHE)=2820.733 E(IMPR)=54.979 E(VDW )=1907.674 E(ELEC)=-28091.781 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=53.421 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22299.143 grad(E)=0.565 E(BOND)=713.253 E(ANGL)=232.637 | | E(DIHE)=2820.775 E(IMPR)=55.040 E(VDW )=1908.165 E(ELEC)=-28092.301 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=53.428 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22299.608 grad(E)=0.962 E(BOND)=712.756 E(ANGL)=232.561 | | E(DIHE)=2820.844 E(IMPR)=55.340 E(VDW )=1909.424 E(ELEC)=-28093.868 | | E(HARM)=0.000 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=53.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-22299.746 grad(E)=0.625 E(BOND)=712.865 E(ANGL)=232.554 | | E(DIHE)=2820.820 E(IMPR)=55.050 E(VDW )=1909.013 E(ELEC)=-28093.365 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=53.432 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22300.436 grad(E)=0.457 E(BOND)=712.753 E(ANGL)=232.498 | | E(DIHE)=2820.823 E(IMPR)=54.946 E(VDW )=1909.857 E(ELEC)=-28094.694 | | E(HARM)=0.000 E(CDIH)=9.962 E(NCS )=0.000 E(NOE )=53.418 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22300.450 grad(E)=0.524 E(BOND)=712.761 E(ANGL)=232.506 | | E(DIHE)=2820.824 E(IMPR)=54.982 E(VDW )=1910.002 E(ELEC)=-28094.918 | | E(HARM)=0.000 E(CDIH)=9.976 E(NCS )=0.000 E(NOE )=53.416 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22301.032 grad(E)=0.479 E(BOND)=712.820 E(ANGL)=232.555 | | E(DIHE)=2820.824 E(IMPR)=54.901 E(VDW )=1910.700 E(ELEC)=-28096.202 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=53.397 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22301.052 grad(E)=0.571 E(BOND)=712.855 E(ANGL)=232.580 | | E(DIHE)=2820.825 E(IMPR)=54.951 E(VDW )=1910.854 E(ELEC)=-28096.480 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=53.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22301.731 grad(E)=0.434 E(BOND)=712.970 E(ANGL)=232.644 | | E(DIHE)=2820.790 E(IMPR)=54.768 E(VDW )=1911.715 E(ELEC)=-28097.911 | | E(HARM)=0.000 E(CDIH)=9.904 E(NCS )=0.000 E(NOE )=53.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22301.743 grad(E)=0.492 E(BOND)=713.012 E(ANGL)=232.668 | | E(DIHE)=2820.786 E(IMPR)=54.787 E(VDW )=1911.846 E(ELEC)=-28098.125 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=53.387 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22302.377 grad(E)=0.452 E(BOND)=712.965 E(ANGL)=232.416 | | E(DIHE)=2820.693 E(IMPR)=54.806 E(VDW )=1912.554 E(ELEC)=-28099.109 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=53.416 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-22302.415 grad(E)=0.573 E(BOND)=712.992 E(ANGL)=232.366 | | E(DIHE)=2820.666 E(IMPR)=54.893 E(VDW )=1912.776 E(ELEC)=-28099.412 | | E(HARM)=0.000 E(CDIH)=9.879 E(NCS )=0.000 E(NOE )=53.426 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22302.899 grad(E)=0.714 E(BOND)=713.225 E(ANGL)=232.109 | | E(DIHE)=2820.635 E(IMPR)=54.982 E(VDW )=1913.687 E(ELEC)=-28100.961 | | E(HARM)=0.000 E(CDIH)=9.944 E(NCS )=0.000 E(NOE )=53.480 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22302.940 grad(E)=0.544 E(BOND)=713.145 E(ANGL)=232.145 | | E(DIHE)=2820.641 E(IMPR)=54.870 E(VDW )=1913.486 E(ELEC)=-28100.624 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=53.468 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22303.555 grad(E)=0.378 E(BOND)=713.419 E(ANGL)=231.997 | | E(DIHE)=2820.659 E(IMPR)=54.810 E(VDW )=1914.201 E(ELEC)=-28102.079 | | E(HARM)=0.000 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=53.490 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-22303.610 grad(E)=0.483 E(BOND)=713.579 E(ANGL)=231.969 | | E(DIHE)=2820.668 E(IMPR)=54.886 E(VDW )=1914.489 E(ELEC)=-28102.658 | | E(HARM)=0.000 E(CDIH)=9.958 E(NCS )=0.000 E(NOE )=53.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-22304.209 grad(E)=0.478 E(BOND)=714.023 E(ANGL)=231.859 | | E(DIHE)=2820.652 E(IMPR)=54.967 E(VDW )=1915.390 E(ELEC)=-28104.481 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=53.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22304.221 grad(E)=0.552 E(BOND)=714.120 E(ANGL)=231.856 | | E(DIHE)=2820.650 E(IMPR)=55.024 E(VDW )=1915.541 E(ELEC)=-28104.782 | | E(HARM)=0.000 E(CDIH)=9.875 E(NCS )=0.000 E(NOE )=53.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22304.646 grad(E)=0.660 E(BOND)=714.576 E(ANGL)=231.736 | | E(DIHE)=2820.644 E(IMPR)=55.176 E(VDW )=1916.544 E(ELEC)=-28106.623 | | E(HARM)=0.000 E(CDIH)=9.813 E(NCS )=0.000 E(NOE )=53.487 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22304.690 grad(E)=0.489 E(BOND)=714.446 E(ANGL)=231.749 | | E(DIHE)=2820.644 E(IMPR)=55.041 E(VDW )=1916.308 E(ELEC)=-28106.194 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=53.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.257 grad(E)=0.329 E(BOND)=714.420 E(ANGL)=231.496 | | E(DIHE)=2820.646 E(IMPR)=54.955 E(VDW )=1916.834 E(ELEC)=-28106.942 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=53.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.483 grad(E)=0.427 E(BOND)=714.559 E(ANGL)=231.310 | | E(DIHE)=2820.652 E(IMPR)=54.980 E(VDW )=1917.448 E(ELEC)=-28107.795 | | E(HARM)=0.000 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=53.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-22306.190 grad(E)=0.434 E(BOND)=714.317 E(ANGL)=231.108 | | E(DIHE)=2820.600 E(IMPR)=54.889 E(VDW )=1918.192 E(ELEC)=-28108.714 | | E(HARM)=0.000 E(CDIH)=9.887 E(NCS )=0.000 E(NOE )=53.530 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-22306.211 grad(E)=0.516 E(BOND)=714.316 E(ANGL)=231.094 | | E(DIHE)=2820.591 E(IMPR)=54.911 E(VDW )=1918.348 E(ELEC)=-28108.902 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=53.536 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-22306.282 grad(E)=1.081 E(BOND)=714.457 E(ANGL)=231.183 | | E(DIHE)=2820.419 E(IMPR)=55.403 E(VDW )=1919.183 E(ELEC)=-28110.368 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=53.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-22306.594 grad(E)=0.512 E(BOND)=714.342 E(ANGL)=231.113 | | E(DIHE)=2820.499 E(IMPR)=54.908 E(VDW )=1918.783 E(ELEC)=-28109.675 | | E(HARM)=0.000 E(CDIH)=9.874 E(NCS )=0.000 E(NOE )=53.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22307.119 grad(E)=0.352 E(BOND)=714.393 E(ANGL)=231.205 | | E(DIHE)=2820.404 E(IMPR)=54.870 E(VDW )=1919.148 E(ELEC)=-28110.562 | | E(HARM)=0.000 E(CDIH)=9.831 E(NCS )=0.000 E(NOE )=53.593 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22307.215 grad(E)=0.475 E(BOND)=714.501 E(ANGL)=231.313 | | E(DIHE)=2820.344 E(IMPR)=54.952 E(VDW )=1919.390 E(ELEC)=-28111.135 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=53.614 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-22307.736 grad(E)=0.521 E(BOND)=714.324 E(ANGL)=231.351 | | E(DIHE)=2820.366 E(IMPR)=54.925 E(VDW )=1919.773 E(ELEC)=-28111.956 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=53.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22307.737 grad(E)=0.508 E(BOND)=714.326 E(ANGL)=231.348 | | E(DIHE)=2820.365 E(IMPR)=54.917 E(VDW )=1919.763 E(ELEC)=-28111.936 | | E(HARM)=0.000 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=53.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22308.258 grad(E)=0.479 E(BOND)=713.890 E(ANGL)=231.160 | | E(DIHE)=2820.403 E(IMPR)=54.910 E(VDW )=1920.093 E(ELEC)=-28112.300 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=53.692 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22308.258 grad(E)=0.478 E(BOND)=713.891 E(ANGL)=231.161 | | E(DIHE)=2820.403 E(IMPR)=54.910 E(VDW )=1920.092 E(ELEC)=-28112.299 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=53.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22308.765 grad(E)=0.417 E(BOND)=713.606 E(ANGL)=231.012 | | E(DIHE)=2820.382 E(IMPR)=54.759 E(VDW )=1920.380 E(ELEC)=-28112.576 | | E(HARM)=0.000 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=53.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22308.770 grad(E)=0.461 E(BOND)=713.587 E(ANGL)=231.003 | | E(DIHE)=2820.381 E(IMPR)=54.771 E(VDW )=1920.413 E(ELEC)=-28112.606 | | E(HARM)=0.000 E(CDIH)=9.958 E(NCS )=0.000 E(NOE )=53.724 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22309.218 grad(E)=0.518 E(BOND)=713.730 E(ANGL)=231.009 | | E(DIHE)=2820.314 E(IMPR)=54.697 E(VDW )=1920.731 E(ELEC)=-28113.393 | | E(HARM)=0.000 E(CDIH)=9.951 E(NCS )=0.000 E(NOE )=53.742 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22309.220 grad(E)=0.487 E(BOND)=713.716 E(ANGL)=231.005 | | E(DIHE)=2820.318 E(IMPR)=54.685 E(VDW )=1920.713 E(ELEC)=-28113.349 | | E(HARM)=0.000 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=53.741 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22309.763 grad(E)=0.352 E(BOND)=714.198 E(ANGL)=231.127 | | E(DIHE)=2820.308 E(IMPR)=54.432 E(VDW )=1921.024 E(ELEC)=-28114.516 | | E(HARM)=0.000 E(CDIH)=9.924 E(NCS )=0.000 E(NOE )=53.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22309.788 grad(E)=0.425 E(BOND)=714.357 E(ANGL)=231.180 | | E(DIHE)=2820.307 E(IMPR)=54.424 E(VDW )=1921.107 E(ELEC)=-28114.819 | | E(HARM)=0.000 E(CDIH)=9.917 E(NCS )=0.000 E(NOE )=53.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-22310.360 grad(E)=0.322 E(BOND)=714.672 E(ANGL)=231.027 | | E(DIHE)=2820.335 E(IMPR)=54.363 E(VDW )=1921.482 E(ELEC)=-28115.848 | | E(HARM)=0.000 E(CDIH)=9.904 E(NCS )=0.000 E(NOE )=53.704 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-22310.427 grad(E)=0.431 E(BOND)=714.900 E(ANGL)=231.002 | | E(DIHE)=2820.351 E(IMPR)=54.404 E(VDW )=1921.667 E(ELEC)=-28116.340 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=53.688 | | 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= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-22310.630 grad(E)=0.871 E(BOND)=714.813 E(ANGL)=230.790 | | E(DIHE)=2820.439 E(IMPR)=54.765 E(VDW )=1922.259 E(ELEC)=-28117.189 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=53.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0002 ----------------------- | Etotal =-22310.807 grad(E)=0.487 E(BOND)=714.801 E(ANGL)=230.846 | | E(DIHE)=2820.402 E(IMPR)=54.445 E(VDW )=1922.015 E(ELEC)=-28116.846 | | E(HARM)=0.000 E(CDIH)=9.870 E(NCS )=0.000 E(NOE )=53.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.245 grad(E)=0.363 E(BOND)=714.553 E(ANGL)=230.742 | | E(DIHE)=2820.457 E(IMPR)=54.402 E(VDW )=1922.332 E(ELEC)=-28117.231 | | E(HARM)=0.000 E(CDIH)=9.860 E(NCS )=0.000 E(NOE )=53.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22311.256 grad(E)=0.419 E(BOND)=714.526 E(ANGL)=230.735 | | E(DIHE)=2820.468 E(IMPR)=54.431 E(VDW )=1922.390 E(ELEC)=-28117.300 | | E(HARM)=0.000 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=53.635 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.711 grad(E)=0.319 E(BOND)=714.395 E(ANGL)=230.694 | | E(DIHE)=2820.459 E(IMPR)=54.412 E(VDW )=1922.682 E(ELEC)=-28117.859 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=53.616 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-22311.780 grad(E)=0.440 E(BOND)=714.373 E(ANGL)=230.704 | | E(DIHE)=2820.456 E(IMPR)=54.496 E(VDW )=1922.851 E(ELEC)=-28118.176 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=53.605 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-22312.053 grad(E)=0.765 E(BOND)=714.413 E(ANGL)=230.771 | | E(DIHE)=2820.487 E(IMPR)=54.698 E(VDW )=1923.298 E(ELEC)=-28119.302 | | E(HARM)=0.000 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=53.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-22312.135 grad(E)=0.498 E(BOND)=714.369 E(ANGL)=230.730 | | E(DIHE)=2820.477 E(IMPR)=54.520 E(VDW )=1923.151 E(ELEC)=-28118.938 | | E(HARM)=0.000 E(CDIH)=9.969 E(NCS )=0.000 E(NOE )=53.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22312.561 grad(E)=0.320 E(BOND)=714.346 E(ANGL)=230.743 | | E(DIHE)=2820.524 E(IMPR)=54.404 E(VDW )=1923.441 E(ELEC)=-28119.607 | | E(HARM)=0.000 E(CDIH)=10.009 E(NCS )=0.000 E(NOE )=53.579 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22312.579 grad(E)=0.380 E(BOND)=714.364 E(ANGL)=230.760 | | E(DIHE)=2820.537 E(IMPR)=54.424 E(VDW )=1923.516 E(ELEC)=-28119.777 | | E(HARM)=0.000 E(CDIH)=10.020 E(NCS )=0.000 E(NOE )=53.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22312.972 grad(E)=0.278 E(BOND)=714.104 E(ANGL)=230.595 | | E(DIHE)=2820.579 E(IMPR)=54.352 E(VDW )=1923.688 E(ELEC)=-28119.854 | | E(HARM)=0.000 E(CDIH)=9.986 E(NCS )=0.000 E(NOE )=53.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-22313.114 grad(E)=0.408 E(BOND)=713.931 E(ANGL)=230.485 | | E(DIHE)=2820.627 E(IMPR)=54.366 E(VDW )=1923.877 E(ELEC)=-28119.934 | | E(HARM)=0.000 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=53.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-22313.277 grad(E)=0.875 E(BOND)=713.831 E(ANGL)=230.244 | | E(DIHE)=2820.701 E(IMPR)=54.507 E(VDW )=1924.172 E(ELEC)=-28120.230 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=53.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-22313.429 grad(E)=0.489 E(BOND)=713.836 E(ANGL)=230.321 | | E(DIHE)=2820.669 E(IMPR)=54.294 E(VDW )=1924.048 E(ELEC)=-28120.110 | | E(HARM)=0.000 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=53.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-22313.847 grad(E)=0.308 E(BOND)=713.892 E(ANGL)=230.231 | | E(DIHE)=2820.703 E(IMPR)=54.119 E(VDW )=1924.201 E(ELEC)=-28120.495 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=53.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-22313.895 grad(E)=0.391 E(BOND)=713.967 E(ANGL)=230.216 | | E(DIHE)=2820.720 E(IMPR)=54.103 E(VDW )=1924.277 E(ELEC)=-28120.679 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=53.541 | | 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 | ------------------------------------------------------------------------------- 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. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.877 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.240 E(NOE)= 2.871 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.498 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.228 E(NOE)= 2.590 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.927 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.217 E(NOE)= 2.357 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.996 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.296 E(NOE)= 4.380 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.653 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.203 E(NOE)= 2.060 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.332 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.252 E(NOE)= 3.172 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 7 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 7 of 1455 NOEs X-PLOR> evaluate ($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 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.951 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.151 E(NOE)= 1.133 ========== 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)= 0.898 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.757 ========== 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)= 2.877 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.241 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.863 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.103 E(NOE)= 0.528 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.240 E(NOE)= 2.871 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.260 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.150 E(NOE)= 1.124 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.352 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.142 E(NOE)= 1.002 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.581 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.131 E(NOE)= 0.860 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.605 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.155 E(NOE)= 1.203 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.449 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.149 E(NOE)= 1.103 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.467 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.167 E(NOE)= 1.391 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.863 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.498 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.228 E(NOE)= 2.590 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.358 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.188 E(NOE)= 1.775 ========== spectrum 1 restraint 217 ========== set-i-atoms 92 MET HB2 set-j-atoms 93 PRO HA R= 3.976 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.693 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.241 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.927 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.217 E(NOE)= 2.357 ========== spectrum 1 restraint 289 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.917 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 310 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.996 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.296 E(NOE)= 4.380 ========== spectrum 1 restraint 543 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.583 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.511 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.151 E(NOE)= 1.145 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.815 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.853 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.647 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.167 E(NOE)= 1.398 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.536 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.653 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.203 E(NOE)= 2.060 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.866 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.332 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.252 E(NOE)= 3.172 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 32 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 32 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 32.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.271286E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 45 PHE N 45 PHE CA 45 PHE C 46 THR N Dihedral= 112.820 Energy= 0.012 C= 1.000 Equil= 132.000 Delta= 6.180 Range= 13.000 Exponent= 2 ======================================== 45 PHE C 46 THR N 46 THR CA 46 THR C Dihedral= -161.535 Energy= 0.013 C= 1.000 Equil= -139.000 Delta= 6.535 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 2 RMS deviation= 0.940 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.939983 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.275 1.329 -0.054 0.722 250.000 ( 74 N | 74 CA ) 1.407 1.458 -0.051 0.661 250.000 ( 97 N | 97 CA ) 1.397 1.458 -0.061 0.936 250.000 ( 123 N | 123 CA ) 1.401 1.458 -0.057 0.823 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189728E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 HN | 30 N | 30 CA ) 114.005 119.237 -5.232 0.417 50.000 ( 31 HN | 31 N | 31 CA ) 112.903 119.237 -6.334 0.611 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.156 109.283 -6.128 0.572 50.000 ( 30 C | 31 N | 31 HN ) 125.368 119.249 6.119 0.570 50.000 ( 38 CA | 38 CB | 38 HB2 ) 104.154 109.283 -5.129 0.401 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.167 108.693 5.474 0.456 50.000 ( 40 N | 40 CA | 40 C ) 105.906 111.140 -5.234 2.086 250.000 ( 63 CB | 63 CG | 63 HG ) 97.347 109.249 -11.901 2.157 50.000 ( 63 HG | 63 CG | 63 CD1 ) 114.003 108.128 5.875 0.526 50.000 ( 80 HN | 80 N | 80 CA ) 113.627 119.237 -5.610 0.479 50.000 ( 92 HA | 92 CA | 92 C ) 114.122 108.991 5.131 0.401 50.000 ( 97 HN | 97 N | 97 CA ) 113.868 119.237 -5.369 0.439 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 114.965 109.469 5.496 0.460 50.000 ( 100 N | 100 CA | 100 HA ) 101.703 108.051 -6.348 0.614 50.000 ( 107 N | 107 CA | 107 C ) 106.079 111.140 -5.061 1.951 250.000 ( 121 CA | 121 CB | 121 HB1 ) 102.143 109.283 -7.140 0.777 50.000 ( 123 HN | 123 N | 123 CA ) 111.443 119.237 -7.794 0.925 50.000 ( 123 CB | 123 CG | 123 HG ) 104.160 109.249 -5.088 0.394 50.000 ( 122 C | 123 N | 123 HN ) 126.281 119.249 7.032 0.753 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.037 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03662 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -174.407 180.000 -5.593 0.953 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.392 180.000 5.608 0.958 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.928 180.000 -5.072 0.784 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.874 180.000 5.126 0.800 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 173.891 180.000 6.109 1.137 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.522 180.000 -5.478 0.914 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.272 180.000 5.728 0.999 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -174.785 180.000 -5.215 0.828 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -173.399 180.000 -6.601 1.327 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 173.642 180.000 6.358 1.231 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.694 180.000 -5.306 0.858 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 168.858 180.000 11.142 3.781 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 170.994 180.000 9.006 2.471 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.137 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13736 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 5998 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5998 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 199112 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4615.659 grad(E)=2.478 E(BOND)=64.410 E(ANGL)=178.358 | | E(DIHE)=564.144 E(IMPR)=54.103 E(VDW )=-551.483 E(ELEC)=-4988.691 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=53.541 | | 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 | ------------------------------------------------------------------------------- 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 5998 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_18.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= 5998 current= 0 HEAP: maximum use= 2758653 current use= 822672 X-PLOR: total CPU time= 3391.2399 s X-PLOR: entry time at 01:14:46 11-Sep-04 X-PLOR: exit time at 02:11:20 11-Sep-04